(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C18H19N3O4 — CID 135577637

IUPAC(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C18H19N3O4/c1-4-7-25-13-6-5-11(8-14(13)24-3)12-9-15(22)21-17-16(12)18(23)20-10(2)19-17/h4-6,8,12H,1,7,9H2,2-3H3,(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyURCAVGOUMSWAGQ-LBPRGKRZSA-N
MW341.37 g/mol
LogP2.13
Rot. Bonds5

About (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135577637) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135577637
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C18H19N3O4/c1-4-7-25-13-6-5-11(8-14(13)24-3)12-9-15(22)21-17-16(12)18(23)20-10(2)19-17/h4-6,8,12H,1,7,9H2,2-3H3,(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyURCAVGOUMSWAGQ-LBPRGKRZSA-N
XLogP2.13
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637742
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969361
(5S)-5-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577649
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969447
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
(5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880462
2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511606
(5S)-5-(3-methoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577791
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135577637) is (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC.
What is the InChIKey of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is URCAVGOUMSWAGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-7-25-13-6-5-11(8-14(13)24-3)12-9-15(22)21-17-16(12)18(23)20-10(2)19-17/h4-6,8,12H,1,7,9H2,2-3H3,(H2,19,20,21,22,23)/t12-/m0/s1.
What are the key properties of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 341.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135577637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).