2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide

C18H21FN4O — CID 109334370

IUPAC2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2F)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H21FN4O/c1-13-12-16(17(24)21-15-9-5-4-8-14(15)19)22-18(20-13)23-10-6-2-3-7-11-23/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyKMPPMBNCIFENRP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.56
Rot. Bonds3

About 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109334370) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109334370
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2F)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H21FN4O/c1-13-12-16(17(24)21-15-9-5-4-8-14(15)19)22-18(20-13)23-10-6-2-3-7-11-23/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyKMPPMBNCIFENRP-UHFFFAOYSA-N
XLogP3.56
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334416
N-(2-tert-butylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322351
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109330570
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377
N-(4-chloro-2-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322360
2-(azepan-1-yl)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330747
N-(4-fluorophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321642
N-(2-fluorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921706
N-(2-chlorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324279
6-methyl-N-(3-methylphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322331
N-(2,6-diethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322349
6-methyl-N-(4-phenoxyphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322398

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109334370) is 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccccc2F)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is KMPPMBNCIFENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-13-12-16(17(24)21-15-9-5-4-8-14(15)19)22-18(20-13)23-10-6-2-3-7-11-23/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,24).
What are the key properties of 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109334370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).