(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

About (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080596) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name	(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID	94080596
Molecular Formula	C25H25N3O3S
Molecular Weight	447.56 g/mol
Exact Mass	447.16
IUPAC Name	(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILES	C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1ccc(C)cc1
InChI	InChI=1S/C25H25N3O3S/c1-4-13-32-25-27-24(30)22-19(14-21(29)26-23(22)28(25)3)18-7-5-6-8-20(18)31-15-17-11-9-16(2)10-12-17/h4-12,19H,1,13-15H2,2-3H3,(H,26,29)/t19-/m1/s1
InChIKey	INFSWJZHMNKWPT-LJQANCHMSA-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 (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080596) is (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1ccc(C)cc1.

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

The InChIKey is INFSWJZHMNKWPT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-13-32-25-27-24(30)22-19(14-21(29)26-23(22)28(25)3)18-7-5-6-8-20(18)31-15-17-11-9-16(2)10-12-17/h4-12,19H,1,13-15H2,2-3H3,(H,26,29)/t19-/m1/s1.

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

(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-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 (5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).