4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

C14H17N3O4 — CID 3097330

IUPAC4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCOc1ccc(C2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1
InChIInChI=1S/C14H17N3O4/c1-9-12(17(19)20)13(16(3)14(18)15(9)2)10-5-7-11(21-4)8-6-10/h5-8,13H,1-4H3
InChIKeyBMTHZZLARNKRSL-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.24
Rot. Bonds3

About 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (PubChem CID 3097330) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
PubChem CID3097330
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCOc1ccc(C2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1
InChIInChI=1S/C14H17N3O4/c1-9-12(17(19)20)13(16(3)14(18)15(9)2)10-5-7-11(21-4)8-6-10/h5-8,13H,1-4H3
InChIKeyBMTHZZLARNKRSL-UHFFFAOYSA-N
XLogP2.24
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
CID 819339
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one
CID 139230103
4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 139230095
6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 21235495
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
CID 134916947
4-(4-methoxyphenyl)-1,3-dimethylimidazolidin-2-one
CID 116982870
(6R)-3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 746944
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (CID 3097330) is 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is COc1ccc(C2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The InChIKey is BMTHZZLARNKRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-12(17(19)20)13(16(3)14(18)15(9)2)10-5-7-11(21-4)8-6-10/h5-8,13H,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one has a molecular weight of 291.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is sourced from PubChem (CID 3097330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).