1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H15N5O4 — CID 154716998

IUPAC1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C20H15N5O4/c1-23-18-15(19(26)24(2)20(23)27)16(12-8-10-14(11-9-12)25(28)29)21-17(22-18)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyYYBINSZMXQIHPI-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.27
Rot. Bonds3

About 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 154716998) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID154716998
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C20H15N5O4/c1-23-18-15(19(26)24(2)20(23)27)16(12-8-10-14(11-9-12)25(28)29)21-17(22-18)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyYYBINSZMXQIHPI-UHFFFAOYSA-N
XLogP2.27
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.27
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

5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110441
1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110444
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 40998173
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
N-(3-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998217
1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 73322023
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 40998215
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
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
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 154716998) is 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is YYBINSZMXQIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c1-23-18-15(19(26)24(2)20(23)27)16(12-8-10-14(11-9-12)25(28)29)21-17(22-18)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 389.37 g/mol, XLogP of 2.27, 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)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 154716998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).