1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

C19H18N6O6 — CID 9507

IUPAC1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChIKeyUKHWDRMMMYWSFL-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.53
Rot. Bonds4

About 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 9507) has the molecular formula C19H18N6O6 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID9507
Molecular FormulaC19H18N6O6
Molecular Weight426.39 g/mol
Exact Mass426.13
IUPAC Name1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChIKeyUKHWDRMMMYWSFL-UHFFFAOYSA-N
XLogP3.53
TPSA173.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.53
H-Bond Donors ≤ 53
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

4,4'-Dinitrocarbanilide
CID 9509
1,3-Bis(3-nitrophenyl)urea
CID 237811
1-(4-Nitrophenyl)-3-phenylurea
CID 233601
Nitroguanil free base
CID 5823
5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexan]-4-amine
CID 2842239
N-hydroxy-N-methyl-N'-(4-nitrophenyl)urea
CID 3747034
Nitroguanil
CID 5822
N,N'-Diethyl-N,N'-bis(4-nitrophenyl)urea
CID 77453
Carbanilide, 4,4'-dinitro-N,N'-dimethyl-
CID 214924
1-[4-(Dimethylamino)phenyl]-3-(3-nitrophenyl)urea
CID 108894740
5-hydroxy-4-[(4-nitrophenyl)iminomethyl]-3-phenyl-1H-imidazol-2-one
CID 145975235
1-(2-Fluorophenyl)-3-(4-nitrophenyl)urea
CID 2985799

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one (CID 9507) is 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one is Cc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is UKHWDRMMMYWSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9).
What are the key properties of 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one?
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 426.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 9507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).