1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one

C10H14Cl3N5O — CID 20531559

IUPAC1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one
SMILESCC(C)Nc1nc(Cl)nc(NC(C)C(=O)C(Cl)Cl)n1
InChIInChI=1S/C10H14Cl3N5O/c1-4(2)14-9-16-8(13)17-10(18-9)15-5(3)6(19)7(11)12/h4-5,7H,1-3H3,(H2,14,15,16,17,18)
InChIKeyRDMGOPNGKXFZBW-UHFFFAOYSA-N
MW326.62 g/mol
LogP2.52
Rot. Bonds6

About 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one

1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one (PubChem CID 20531559) has the molecular formula C10H14Cl3N5O and a molecular weight of 326.62 g/mol. Its IUPAC name is 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one.

Molecular Properties

Compound Name1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one
PubChem CID20531559
Molecular FormulaC10H14Cl3N5O
Molecular Weight326.62 g/mol
Exact Mass325.03
IUPAC Name1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one
SMILESCC(C)Nc1nc(Cl)nc(NC(C)C(=O)C(Cl)Cl)n1
InChIInChI=1S/C10H14Cl3N5O/c1-4(2)14-9-16-8(13)17-10(18-9)15-5(3)6(19)7(11)12/h4-5,7H,1-3H3,(H2,14,15,16,17,18)
InChIKeyRDMGOPNGKXFZBW-UHFFFAOYSA-N
XLogP2.52
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one with MolForge

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Related Compounds

4-chloro-6-methyl-N-propan-2-yl-1,3,5-triazin-2-amine
CID 110190836
6-chloro-4-N-(2-methylpropyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 12539649
4-(1-aminoethyl)-6-chloro-N-propan-2-yl-1,3,5-triazin-2-amine
CID 56988208
2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol
CID 21434513
6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine;propan-2-yl N-phenylcarbamate
CID 21455185
4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carboxamide
CID 647855
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62857824
2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62863572
CID 11703560
CID 11703560
6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 163715175
6-chloro-2-N,4-N-bis(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 3767089
3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
CID 117059335

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one?
The IUPAC name of 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one (CID 20531559) is 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one.
What is the SMILES notation for 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one?
The canonical SMILES for 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one is CC(C)Nc1nc(Cl)nc(NC(C)C(=O)C(Cl)Cl)n1.
What is the InChIKey of 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one?
The InChIKey is RDMGOPNGKXFZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl3N5O/c1-4(2)14-9-16-8(13)17-10(18-9)15-5(3)6(19)7(11)12/h4-5,7H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one?
1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one has a molecular weight of 326.62 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-2-one is sourced from PubChem (CID 20531559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).