4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde

C18H20N4O3 — CID 110332553

IUPAC4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C=O)CC3)[nH]c(=O)n2)cc1C
InChIInChI=1S/C18H20N4O3/c1-12-3-4-14(9-13(12)2)15-10-16(20-18(25)19-15)17(24)22-7-5-21(11-23)6-8-22/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,25)
InChIKeySCRIGFLJMXJXOP-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.97
Rot. Bonds3

About 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde

4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde (PubChem CID 110332553) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde
PubChem CID110332553
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C=O)CC3)[nH]c(=O)n2)cc1C
InChIInChI=1S/C18H20N4O3/c1-12-3-4-14(9-13(12)2)15-10-16(20-18(25)19-15)17(24)22-7-5-21(11-23)6-8-22/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,25)
InChIKeySCRIGFLJMXJXOP-UHFFFAOYSA-N
XLogP0.97
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylpiperazine-1-carbonyl)-4-phenyl-1H-pyrimidin-2-one
CID 110332074
4-(2,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332406
4-(4-methylphenyl)-6-(4-methylpiperidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332158
4-(4-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110295361
ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 110332311
ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 110332427
4-(4-chlorophenyl)-6-(piperidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332289
4-(3-methoxyphenyl)-6-(4-phenylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332367
6-(4-benzylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
CID 110332244
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20906534
1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 20910973

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde (CID 110332553) is 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde is Cc1ccc(-c2cc(C(=O)N3CCN(C=O)CC3)[nH]c(=O)n2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is SCRIGFLJMXJXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-3-4-14(9-13(12)2)15-10-16(20-18(25)19-15)17(24)22-7-5-21(11-23)6-8-22/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,25).
What are the key properties of 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde?
4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 340.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).