1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C14H11N5O5 — CID 137273086

IUPAC1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)nc2n(C)c1=O
InChIInChI=1S/C14H11N5O5/c1-17-11-9(12(20)18(2)14(17)22)10(15-13(21)16-11)7-3-5-8(6-4-7)19(23)24/h3-6H,1-2H3,(H,15,16,21)
InChIKeyRPLZYTHKYSHGJT-UHFFFAOYSA-N
MW329.27 g/mol
LogP-0.10
Rot. Bonds2

About 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 137273086) has the molecular formula C14H11N5O5 and a molecular weight of 329.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID137273086
Molecular FormulaC14H11N5O5
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)nc2n(C)c1=O
InChIInChI=1S/C14H11N5O5/c1-17-11-9(12(20)18(2)14(17)22)10(15-13(21)16-11)7-3-5-8(6-4-7)19(23)24/h3-6H,1-2H3,(H,15,16,21)
InChIKeyRPLZYTHKYSHGJT-UHFFFAOYSA-N
XLogP-0.10
TPSA132.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273088
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 154716998
1,3-dimethyl-5-(4-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 169488253
1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 73322023
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
8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
CID 2785567
2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485141
2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione
CID 632112
5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
CID 102139568
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 40908004

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 137273086) is 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is Cn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is RPLZYTHKYSHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O5/c1-17-11-9(12(20)18(2)14(17)22)10(15-13(21)16-11)7-3-5-8(6-4-7)19(23)24/h3-6H,1-2H3,(H,15,16,21).
What are the key properties of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 329.27 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 137273086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).