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

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

(5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080328) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name	(5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID	94080328
Molecular Formula	C25H25N3O3S
Molecular Weight	447.56 g/mol
Exact Mass	447.16
IUPAC Name	(5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILES	C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1cccc(C)c1)n2C
InChI	InChI=1S/C25H25N3O3S/c1-4-12-31-20-11-6-5-10-18(20)19-14-21(29)26-23-22(19)24(30)27-25(28(23)3)32-15-17-9-7-8-16(2)13-17/h4-11,13,19H,1,12,14-15H2,2-3H3,(H,26,29)/t19-/m0/s1
InChIKey	PDPBMVAEUAFIEA-IBGZPJMESA-N
XLogP	4.42
TPSA	73.22 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080328) is (5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for (5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1cccc(C)c1)n2C.

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

The InChIKey is PDPBMVAEUAFIEA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-12-31-20-11-6-5-10-18(20)19-14-21(29)26-23-22(19)24(30)27-25(28(23)3)32-15-17-9-7-8-16(2)13-17/h4-11,13,19H,1,12,14-15H2,2-3H3,(H,26,29)/t19-/m0/s1.

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

(5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 447.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).