7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

C24H18N6O4 — CID 102451698

IUPAC7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(c1c[nH]c3ccccc13)N2
InChIInChI=1S/C24H18N6O4/c1-28-22-20(23(31)29(2)24(28)32)19(13-7-9-14(10-8-13)30(33)34)16(11-25)21(27-22)17-12-26-18-6-4-3-5-15(17)18/h3-10,12,19,26-27H,1-2H3
InChIKeyUAIQLZDIGHAXPO-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.97
Rot. Bonds3

About 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 102451698) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID102451698
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(c1c[nH]c3ccccc13)N2
InChIInChI=1S/C24H18N6O4/c1-28-22-20(23(31)29(2)24(28)32)19(13-7-9-14(10-8-13)30(33)34)16(11-25)21(27-22)17-12-26-18-6-4-3-5-15(17)18/h3-10,12,19,26-27H,1-2H3
InChIKeyUAIQLZDIGHAXPO-UHFFFAOYSA-N
XLogP2.97
TPSA138.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

7-(1H-indol-3-yl)-1,3-dimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 102451696
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
[4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 1371640
7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 154702027
prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729350
(2R)-2-(4-tert-butylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1153042
7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815157
2-(1H-indol-3-yl)-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955852
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7172507
(5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 684501
7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616306

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 102451698) is 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(c1c[nH]c3ccccc13)N2.
What is the InChIKey of 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is UAIQLZDIGHAXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4/c1-28-22-20(23(31)29(2)24(28)32)19(13-7-9-14(10-8-13)30(33)34)16(11-25)21(27-22)17-12-26-18-6-4-3-5-15(17)18/h3-10,12,19,26-27H,1-2H3.
What are the key properties of 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 454.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 102451698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).