N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

C17H18ClN5O2 — CID 109345645

IUPACN-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)cc1Cl
InChIInChI=1S/C17H18ClN5O2/c1-12-2-3-13(8-14(12)18)21-17(25)15-9-16(20-10-19-15)23-6-4-22(11-24)5-7-23/h2-3,8-11H,4-7H2,1H3,(H,21,25)
InChIKeyCNPJGEGBDFJSPU-UHFFFAOYSA-N
MW359.82 g/mol
LogP1.97
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109345645) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109345645
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC NameN-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)cc1Cl
InChIInChI=1S/C17H18ClN5O2/c1-12-2-3-13(8-14(12)18)21-17(25)15-9-16(20-10-19-15)23-6-4-22(11-24)5-7-23/h2-3,8-11H,4-7H2,1H3,(H,21,25)
InChIKeyCNPJGEGBDFJSPU-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345622
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116865
N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345667
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154932
N-(2-chlorophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345639
ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109345684
N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109352530
6-(4-formylpiperazin-1-yl)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109345656
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
6-(4-acetylpiperazin-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109345988
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046404
6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355592

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109345645) is N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is CNPJGEGBDFJSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-12-2-3-13(8-14(12)18)21-17(25)15-9-16(20-10-19-15)23-6-4-22(11-24)5-7-23/h2-3,8-11H,4-7H2,1H3,(H,21,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 359.82 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109345645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).