1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C20H17N5O4 — CID 11406665

IUPAC1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C=N2
InChIInChI=1S/C20H17N5O4/c1-22-18-16(19(26)23(2)20(22)27)17(13-8-10-15(11-9-13)25(28)29)24(12-21-18)14-6-4-3-5-7-14/h3-12,17H,1-2H3
InChIKeyWXRAILMZKPAYNJ-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.26
Rot. Bonds3

About 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 11406665) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID11406665
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C=N2
InChIInChI=1S/C20H17N5O4/c1-22-18-16(19(26)23(2)20(22)27)17(13-8-10-15(11-9-13)25(28)29)24(12-21-18)14-6-4-3-5-7-14/h3-12,17H,1-2H3
InChIKeyWXRAILMZKPAYNJ-UHFFFAOYSA-N
XLogP2.26
TPSA102.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
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

6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 154716998
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
CID 10064157
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
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
CID 56849928
arsane;nitrobenzene
CID 174282180
1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262096
(4S)-3-(4-nitrophenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40506782

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 11406665) is 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C=N2.
What is the InChIKey of 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WXRAILMZKPAYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-22-18-16(19(26)23(2)20(22)27)17(13-8-10-15(11-9-13)25(28)29)24(12-21-18)14-6-4-3-5-7-14/h3-12,17H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 391.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11406665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).