6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H19ClN4O5S — CID 135445804

IUPAC6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-13-2-4-14(5-3-13)10-20-23-18-8-9-25(12-16(18)21(27)24-20)32(30,31)15-6-7-17(22)19(11-15)26(28)29/h2-7,11H,8-10,12H2,1H3,(H,23,24,27)
InChIKeyOQWOMPSEVSZPLE-UHFFFAOYSA-N
MW474.93 g/mol
LogP2.98
Rot. Bonds5

About 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135445804) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135445804
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC Name6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-13-2-4-14(5-3-13)10-20-23-18-8-9-25(12-16(18)21(27)24-20)32(30,31)15-6-7-17(22)19(11-15)26(28)29/h2-7,11H,8-10,12H2,1H3,(H,23,24,27)
InChIKeyOQWOMPSEVSZPLE-UHFFFAOYSA-N
XLogP2.98
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135445804) is 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1.
What is the InChIKey of 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OQWOMPSEVSZPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-13-2-4-14(5-3-13)10-20-23-18-8-9-25(12-16(18)21(27)24-20)32(30,31)15-6-7-17(22)19(11-15)26(28)29/h2-7,11H,8-10,12H2,1H3,(H,23,24,27).
What are the key properties of 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 474.93 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135445804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).