(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

About (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94788867) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name	(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID	94788867
Molecular Formula	C21H25N3O4S
Molecular Weight	415.52 g/mol
Exact Mass	415.16
IUPAC Name	(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILES	C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1OC
InChI	InChI=1S/C21H25N3O4S/c1-5-9-28-15-8-7-13(11-16(15)27-4)14-12-17(25)22-19-18(14)20(26)23-21(24(19)3)29-10-6-2/h5,7-8,11,14H,1,6,9-10,12H2,2-4H3,(H,22,25)/t14-/m0/s1
InChIKey	YAQVJAOHKQEZFB-AWEZNQCLSA-N
XLogP	3.33
TPSA	82.45 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94788867) is (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1OC.

What is the InChIKey of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The InChIKey is YAQVJAOHKQEZFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-5-9-28-15-8-7-13(11-16(15)27-4)14-12-17(25)22-19-18(14)20(26)23-21(24(19)3)29-10-6-2/h5,7-8,11,14H,1,6,9-10,12H2,2-4H3,(H,22,25)/t14-/m0/s1.

What are the key properties of (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 415.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94788867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).