methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C16H14Cl2N4O2S — CID 23794136

IUPACmethyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl2N4O2S/c1-6-9(15(23)24-2)11(10-7(17)4-3-5-8(10)18)12-13(19)21-16(25)22-14(12)20-6/h3-5,11H,1-2H3,(H4,19,20,21,22,25)
InChIKeyOHJALKBGSQAWEA-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.03
Rot. Bonds2

About methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23794136) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23794136
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Namemethyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl2N4O2S/c1-6-9(15(23)24-2)11(10-7(17)4-3-5-8(10)18)12-13(19)21-16(25)22-14(12)20-6/h3-5,11H,1-2H3,(H4,19,20,21,22,25)
InChIKeyOHJALKBGSQAWEA-UHFFFAOYSA-N
XLogP4.03
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23800259
methyl 4-amino-5-(4-methoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23795952
methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23848608
methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23911991
methyl 4-amino-5-(3-hydroxyphenyl)-7-methyl-2-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23851017
benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23912232
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23856656
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23936487
dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
CID 139063258

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23794136) is methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OHJALKBGSQAWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-6-9(15(23)24-2)11(10-7(17)4-3-5-8(10)18)12-13(19)21-16(25)22-14(12)20-6/h3-5,11H,1-2H3,(H4,19,20,21,22,25).
What are the key properties of methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 397.29 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23794136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).