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

C19H23FN4O — CID 109369880

IUPAC6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)cc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C19H23FN4O/c1-14-22-17(12-18(23-14)24-10-4-2-3-5-11-24)19(25)21-13-15-6-8-16(20)9-7-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,25)
InChIKeyBXCDKCODIXRMDZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.23
Rot. Bonds4

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

6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109369880) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109369880
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)cc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C19H23FN4O/c1-14-22-17(12-18(23-14)24-10-4-2-3-5-11-24)19(25)21-13-15-6-8-16(20)9-7-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,25)
InChIKeyBXCDKCODIXRMDZ-UHFFFAOYSA-N
XLogP3.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364108
N-[(4-fluorophenyl)methyl]-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367444
6-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369680
6-(2-ethylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369876
6-(azepan-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368644
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109367168
N-[(4-chlorophenyl)methyl]-2-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109365353
N-(furan-2-ylmethyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362707
6-(tert-butylamino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369870
N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109369937
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
N-(2,6-difluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363612

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 109369880) is 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)cc2)cc(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is BXCDKCODIXRMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-14-22-17(12-18(23-14)24-10-4-2-3-5-11-24)19(25)21-13-15-6-8-16(20)9-7-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,25).
What are the key properties of 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).