N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

C19H21N5O3 — CID 109326383

IUPACN-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(C)nc(N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C19H21N5O3/c1-13-10-17(18(27)21-16-5-3-4-15(11-16)14(2)26)22-19(20-13)24-8-6-23(12-25)7-9-24/h3-5,10-12H,6-9H2,1-2H3,(H,21,27)
InChIKeyAAUFQDQTBOHELE-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.52
Rot. Bonds5

About N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109326383) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109326383
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(C)nc(N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C19H21N5O3/c1-13-10-17(18(27)21-16-5-3-4-15(11-16)14(2)26)22-19(20-13)24-8-6-23(12-25)7-9-24/h3-5,10-12H,6-9H2,1-2H3,(H,21,27)
InChIKeyAAUFQDQTBOHELE-UHFFFAOYSA-N
XLogP1.52
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326393
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
CID 109330586
2-(4-formylpiperazin-1-yl)-6-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109326353
6-methyl-N-(3-methylphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322331
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367543
N-(3-acetylphenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224356
N-(4-acetamidophenyl)-2-(4-acetylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326640
N-(3-methoxyphenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324293
2-(4-formylpiperazin-1-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109326285
N-(3-cyanophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321717
N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046418
2-(4-formylpiperazin-1-yl)-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109326296

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (CID 109326383) is N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is CC(=O)c1cccc(NC(=O)c2cc(C)nc(N3CCN(C=O)CC3)n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is AAUFQDQTBOHELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-13-10-17(18(27)21-16-5-3-4-15(11-16)14(2)26)22-19(20-13)24-8-6-23(12-25)7-9-24/h3-5,10-12H,6-9H2,1-2H3,(H,21,27).
What are the key properties of N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109326383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).