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

C23H22N4O3S — CID 23911991

IUPACmethyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H22N4O3S/c1-13-17(22(28)29-2)18(19-20(24)26-23(31)27-21(19)25-13)15-9-6-10-16(11-15)30-12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H4,24,25,26,27,31)
InChIKeyVOWYEFRJMYQINA-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.30
Rot. Bonds5

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

methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23911991) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23911991
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Namemethyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H22N4O3S/c1-13-17(22(28)29-2)18(19-20(24)26-23(31)27-21(19)25-13)15-9-6-10-16(11-15)30-12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H4,24,25,26,27,31)
InChIKeyVOWYEFRJMYQINA-UHFFFAOYSA-N
XLogP4.30
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23912232
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-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23794136
ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135720845
methyl 4-amino-5-(3-hydroxyphenyl)-7-methyl-2-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23851017
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(3-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135551297
methyl (5S)-7-methyl-2,4-dioxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1189318
ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23936487
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
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23911991) is methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VOWYEFRJMYQINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13-17(22(28)29-2)18(19-20(24)26-23(31)27-21(19)25-13)15-9-6-10-16(11-15)30-12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H4,24,25,26,27,31).
What are the key properties of methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23911991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).