2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide

C20H27N5O — CID 109334404

IUPAC2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N(C)C)cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H27N5O/c1-15-14-18(23-20(21-15)25-12-6-4-5-7-13-25)19(26)22-16-8-10-17(11-9-16)24(2)3/h8-11,14H,4-7,12-13H2,1-3H3,(H,22,26)
InChIKeyAGQNIRWCHWXYSW-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.48
Rot. Bonds4

About 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109334404) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109334404
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N(C)C)cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H27N5O/c1-15-14-18(23-20(21-15)25-12-6-4-5-7-13-25)19(26)22-16-8-10-17(11-9-16)24(2)3/h8-11,14H,4-7,12-13H2,1-3H3,(H,22,26)
InChIKeyAGQNIRWCHWXYSW-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321642
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334378
6-methyl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109321669
6-methyl-N-(4-phenoxyphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322398
6-methyl-N-(3-methylphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322331
N-[4-(diethylamino)phenyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326121
N-(4-acetamidophenyl)-2-(4-acetylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326640
6-methyl-2-(3-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109333992
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377
2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334370
N-(4-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324278
2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334416

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide (CID 109334404) is 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(N(C)C)cc2)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is AGQNIRWCHWXYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-14-18(23-20(21-15)25-12-6-4-5-7-13-25)19(26)22-16-8-10-17(11-9-16)24(2)3/h8-11,14H,4-7,12-13H2,1-3H3,(H,22,26).
What are the key properties of 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109334404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).