N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide

C18H22N4O — CID 55856932

IUPACN-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)n1
InChIInChI=1S/C18H22N4O/c1-14-19-11-10-17(20-14)18(23)21-15-6-8-16(9-7-15)22-12-4-2-3-5-13-22/h6-11H,2-5,12-13H2,1H3,(H,21,23)
InChIKeyBMFBKZXAMXLDPO-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.42
Rot. Bonds3

About N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide

N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 55856932) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
PubChem CID55856932
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)n1
InChIInChI=1S/C18H22N4O/c1-14-19-11-10-17(20-14)18(23)21-15-6-8-16(9-7-15)22-12-4-2-3-5-13-22/h6-11H,2-5,12-13H2,1H3,(H,21,23)
InChIKeyBMFBKZXAMXLDPO-UHFFFAOYSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109362838
N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 51197527
6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 38697211
6-(cyclohexylamino)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109363902
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
6-(tert-butylamino)-2-methyl-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109373734
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
2-(N-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109314243
N-(4-acetamidophenyl)-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109203936
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109318438
2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109314728
2-(3-methoxypropylamino)-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109300112

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide (CID 55856932) is N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide is Cc1nccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)n1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is BMFBKZXAMXLDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-19-11-10-17(20-14)18(23)21-15-6-8-16(9-7-15)22-12-4-2-3-5-13-22/h6-11H,2-5,12-13H2,1H3,(H,21,23).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide?
N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 55856932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).