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

C18H20N6O3 — CID 109345667

IUPACN-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)c1
InChIInChI=1S/C18H20N6O3/c1-13(26)21-14-3-2-4-15(9-14)22-18(27)16-10-17(20-11-19-16)24-7-5-23(12-25)6-8-24/h2-4,9-12H,5-8H2,1H3,(H,21,26)(H,22,27)
InChIKeyPFMSEFXLFSHEGS-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.97
Rot. Bonds5

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

N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109345667) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109345667
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)c1
InChIInChI=1S/C18H20N6O3/c1-13(26)21-14-3-2-4-15(9-14)22-18(27)16-10-17(20-11-19-16)24-7-5-23(12-25)6-8-24/h2-4,9-12H,5-8H2,1H3,(H,21,26)(H,22,27)
InChIKeyPFMSEFXLFSHEGS-UHFFFAOYSA-N
XLogP0.97
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)pyrimidine-4-carboxamide
CID 109345645
N-(2-chlorophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345639
N-(3-acetylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628628
ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109345684
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109353022
6-(4-formylpiperazin-1-yl)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109345656
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
N-(3-bromophenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628640
N-(3-bromophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342287
N-(3-bromophenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168993
6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109352037

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109345667) is N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is CC(=O)Nc1cccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is PFMSEFXLFSHEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-13(26)21-14-3-2-4-15(9-14)22-18(27)16-10-17(20-11-19-16)24-7-5-23(12-25)6-8-24/h2-4,9-12H,5-8H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109345667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).