2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C20H15ClN4O4S — CID 135621063

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccc([N+](=O)[O-])cc2)c2c(nc(SCc3ccc(Cl)cc3)[nH]c2=O)N1
InChIInChI=1S/C20H15ClN4O4S/c21-13-5-1-11(2-6-13)10-30-20-23-18-17(19(27)24-20)15(9-16(26)22-18)12-3-7-14(8-4-12)25(28)29/h1-8,15H,9-10H2,(H2,22,23,24,26,27)
InChIKeyIBYAKTMTKVYEJY-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.10
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135621063) has the molecular formula C20H15ClN4O4S and a molecular weight of 442.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135621063
Molecular FormulaC20H15ClN4O4S
Molecular Weight442.88 g/mol
Exact Mass442.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccc([N+](=O)[O-])cc2)c2c(nc(SCc3ccc(Cl)cc3)[nH]c2=O)N1
InChIInChI=1S/C20H15ClN4O4S/c21-13-5-1-11(2-6-13)10-30-20-23-18-17(19(27)24-20)15(9-16(26)22-18)12-3-7-14(8-4-12)25(28)29/h1-8,15H,9-10H2,(H2,22,23,24,26,27)
InChIKeyIBYAKTMTKVYEJY-UHFFFAOYSA-N
XLogP4.10
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502
2-[(4-chlorophenyl)methylsulfanyl]-5-naphthalen-2-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621156
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107
(5R)-5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557140
5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477019
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969422
5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969457
(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577758
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135417520
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135621063) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1CC(c2ccc([N+](=O)[O-])cc2)c2c(nc(SCc3ccc(Cl)cc3)[nH]c2=O)N1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IBYAKTMTKVYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4S/c21-13-5-1-11(2-6-13)10-30-20-23-18-17(19(27)24-20)15(9-16(26)22-18)12-3-7-14(8-4-12)25(28)29/h1-8,15H,9-10H2,(H2,22,23,24,26,27).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 442.88 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135621063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).