5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C14H15N3O5 — CID 50888139

IUPAC5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O5/c1-7-12(8(2)18)13(16-14(19)15-7)9-4-5-11(22-3)10(6-9)17(20)21/h4-6,13H,1-3H3,(H2,15,16,19)
InChIKeyYLYXMJGAYYTTTM-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.82
Rot. Bonds4

About 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 50888139) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID50888139
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O5/c1-7-12(8(2)18)13(16-14(19)15-7)9-4-5-11(22-3)10(6-9)17(20)21/h4-6,13H,1-3H3,(H2,15,16,19)
InChIKeyYLYXMJGAYYTTTM-UHFFFAOYSA-N
XLogP1.82
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917100
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25304090
(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41201169
4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23804621
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 50888139) is 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is COc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is YLYXMJGAYYTTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-7-12(8(2)18)13(16-14(19)15-7)9-4-5-11(22-3)10(6-9)17(20)21/h4-6,13H,1-3H3,(H2,15,16,19).
What are the key properties of 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 305.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 50888139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).