N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

C17H18ClN5O2 — CID 109302685

IUPACN-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESO=CN1CCN(c2nccc(C(=O)NCc3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H18ClN5O2/c18-14-4-2-1-3-13(14)11-20-16(25)15-5-6-19-17(21-15)23-9-7-22(12-24)8-10-23/h1-6,12H,7-11H2,(H,20,25)
InChIKeyHSVOXGDBSONSIQ-UHFFFAOYSA-N
MW359.82 g/mol
LogP1.34
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109302685) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109302685
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESO=CN1CCN(c2nccc(C(=O)NCc3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H18ClN5O2/c18-14-4-2-1-3-13(14)11-20-16(25)15-5-6-19-17(21-15)23-9-7-22(12-24)8-10-23/h1-6,12H,7-11H2,(H,20,25)
InChIKeyHSVOXGDBSONSIQ-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.34
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-(2,6-dichlorophenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302813
N-[(2-chlorophenyl)methyl]-2-(2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109305878
N-[3-(dimethylamino)propyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109301855
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
2-(4-ethylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109302379
N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302794
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302036
4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946667
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302704
2-(4-formylpiperazin-1-yl)-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109326296
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302803
N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109307879

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109302685) is N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is O=CN1CCN(c2nccc(C(=O)NCc3ccccc3Cl)n2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is HSVOXGDBSONSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-14-4-2-1-3-13(14)11-20-16(25)15-5-6-19-17(21-15)23-9-7-22(12-24)8-10-23/h1-6,12H,7-11H2,(H,20,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 359.82 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109302685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).