5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione

C16H13ClN4O4 — CID 102139568

IUPAC5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H13ClN4O4/c1-8-13(21(24)25)11(9-4-6-10(17)7-5-9)12-14(18-8)19(2)16(23)20(3)15(12)22/h4-7H,1-3H3
InChIKeyZEHMNIAMXJEBTO-UHFFFAOYSA-N
MW360.76 g/mol
LogP2.17
Rot. Bonds2

About 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione

5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 102139568) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID102139568
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Name5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H13ClN4O4/c1-8-13(21(24)25)11(9-4-6-10(17)7-5-9)12-14(18-8)19(2)16(23)20(3)15(12)22/h4-7H,1-3H3
InChIKeyZEHMNIAMXJEBTO-UHFFFAOYSA-N
XLogP2.17
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
CID 4860583
2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485141
1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 73322023
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione
CID 15669821
6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 154716998
5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110264
4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid
CID 102373727
prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 78363787
N-(4-chlorophenyl)-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 134090774

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione (CID 102139568) is 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione is Cc1nc2c(c(-c3ccc(Cl)cc3)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZEHMNIAMXJEBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-8-13(21(24)25)11(9-4-6-10(17)7-5-9)12-14(18-8)19(2)16(23)20(3)15(12)22/h4-7H,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 360.76 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 102139568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).