2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid

C42H61Cl3FN10O10PS2 — CID 173262085

IUPAC2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H15ClFN3O3S2.C15H22ClNO2.C9H16ClN5.C3H8NO5P/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9/h6-7H,2-5,8H2,1H3;6-8,12H,5,9-10H2,1-4H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9)/b18-14-;;;
InChIKeyYAPCVQZSXHZJME-UHVHQYFJSA-N
MW1086.47 g/mol
LogP6.92
Rot. Bonds17

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid (PubChem CID 173262085) has the molecular formula C42H61Cl3FN10O10PS2 and a molecular weight of 1086.47 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid
PubChem CID173262085
Molecular FormulaC42H61Cl3FN10O10PS2
Molecular Weight1086.47 g/mol
Exact Mass1084.28
IUPAC Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H15ClFN3O3S2.C15H22ClNO2.C9H16ClN5.C3H8NO5P/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9/h6-7H,2-5,8H2,1H3;6-8,12H,5,9-10H2,1-4H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9)/b18-14-;;;
InChIKeyYAPCVQZSXHZJME-UHVHQYFJSA-N
XLogP6.92
TPSA264.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.47
LogP ≤ 56.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid with MolForge

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Related Compounds

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 70136069
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 173259789
(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;trimethylsulfanium
CID 173262492
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;trimethylsulfanium
CID 173262730
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid
CID 137481558
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 173260073
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;trimethylsulfanium
CID 173262502
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
CID 173260299
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
CID 173260472
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
CID 173260747
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-(phosphonomethylamino)acetic acid
CID 173262836
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium
CID 173260880

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid (CID 173262085) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid is CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid?
The InChIKey is YAPCVQZSXHZJME-UHVHQYFJSA-N. The full InChI is InChI=1S/C15H15ClFN3O3S2.C15H22ClNO2.C9H16ClN5.C3H8NO5P/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9/h6-7H,2-5,8H2,1H3;6-8,12H,5,9-10H2,1-4H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9)/b18-14-;;;.
What are the key properties of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid?
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid has a molecular weight of 1086.47 g/mol, XLogP of 6.92, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173262085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).