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

C18H20F2N4O — CID 109334416

IUPAC2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)cc2F)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H20F2N4O/c1-12-10-16(17(25)22-15-7-6-13(19)11-14(15)20)23-18(21-12)24-8-4-2-3-5-9-24/h6-7,10-11H,2-5,8-9H2,1H3,(H,22,25)
InChIKeyNLKSNVPMZFDZEO-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.70
Rot. Bonds3

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

2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109334416) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109334416
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)cc2F)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H20F2N4O/c1-12-10-16(17(25)22-15-7-6-13(19)11-14(15)20)23-18(21-12)24-8-4-2-3-5-9-24/h6-7,10-11H,2-5,8-9H2,1H3,(H,22,25)
InChIKeyNLKSNVPMZFDZEO-UHFFFAOYSA-N
XLogP3.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334370
N-(2,4-difluorophenyl)-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109334001
N-(4-fluorophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321642
N-(4-chloro-2-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322360
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
N-(2-tert-butylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322351
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334378
6-methyl-N-(3-methylphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322331
N-(4-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324278
2-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109334404
6-methyl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109321669

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109334416) is 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(F)cc2F)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is NLKSNVPMZFDZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-12-10-16(17(25)22-15-7-6-13(19)11-14(15)20)23-18(21-12)24-8-4-2-3-5-9-24/h6-7,10-11H,2-5,8-9H2,1H3,(H,22,25).
What are the key properties of 2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 3.70, 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-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109334416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).