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

C22H30N4O — CID 112847694

IUPAC6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccccc2C(C)(C)C)cc(N2CCCCCC2)n1
InChIInChI=1S/C22H30N4O/c1-16-23-19(15-20(24-16)26-13-9-5-6-10-14-26)21(27)25-18-12-8-7-11-17(18)22(2,3)4/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3,(H,25,27)
InChIKeyYQTWTSDJSGVITL-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.72
Rot. Bonds3

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

6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112847694) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112847694
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccccc2C(C)(C)C)cc(N2CCCCCC2)n1
InChIInChI=1S/C22H30N4O/c1-16-23-19(15-20(24-16)26-13-9-5-6-10-14-26)21(27)25-18-12-8-7-11-17(18)22(2,3)4/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3,(H,25,27)
InChIKeyYQTWTSDJSGVITL-UHFFFAOYSA-N
XLogP4.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847686
N-(2-tert-butylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322351
N-(2-ethylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362787
N-(3-chloro-2-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362803
2-methyl-6-piperidin-1-yl-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109363589
N-(2-tert-butylphenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111813
2-methyl-6-pyrrolidin-1-yl-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109362855
6-(azepan-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112847676
2-methyl-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363513
N-(2,6-difluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363612
N-(4-acetamidophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362830
N-(2,6-difluorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362878

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112847694) is 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2ccccc2C(C)(C)C)cc(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is YQTWTSDJSGVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16-23-19(15-20(24-16)26-13-9-5-6-10-14-26)21(27)25-18-12-8-7-11-17(18)22(2,3)4/h7-8,11-12,15H,5-6,9-10,13-14H2,1-4H3,(H,25,27).
What are the key properties of 6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 4.72, 3 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-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).