methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C19H19N3O3S — CID 135816895

IUPACmethyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C19H19N3O3S/c1-4-10-26-19-21-16-15(17(23)22-19)14(12-8-6-5-7-9-12)13(11(2)20-16)18(24)25-3/h4-9,14H,1,10H2,2-3H3,(H2,20,21,22,23)/t14-/m0/s1
InChIKeyYDLXBWSPINHQQH-AWEZNQCLSA-N
MW369.45 g/mol
LogP3.05
Rot. Bonds5

About methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135816895) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135816895
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C19H19N3O3S/c1-4-10-26-19-21-16-15(17(23)22-19)14(12-8-6-5-7-9-12)13(11(2)20-16)18(24)25-3/h4-9,14H,1,10H2,2-3H3,(H2,20,21,22,23)/t14-/m0/s1
InChIKeyYDLXBWSPINHQQH-AWEZNQCLSA-N
XLogP3.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136847848
methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136886818
prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815878
ethyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816913
ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657928
methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136718201
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(4-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135823222
prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136833666
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135412548
methyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908
methyl 2-ethylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135594271
methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460173

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135816895) is methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OC)=C(C)N2.
What is the InChIKey of methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YDLXBWSPINHQQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-10-26-19-21-16-15(17(23)22-19)14(12-8-6-5-7-9-12)13(11(2)20-16)18(24)25-3/h4-9,14H,1,10H2,2-3H3,(H2,20,21,22,23)/t14-/m0/s1.
What are the key properties of methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135816895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).