6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide

C23H33N5O — CID 112847752

IUPAC6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(N3CCCCCC3)nc(C)n2)c(C)c1
InChIInChI=1S/C23H33N5O/c1-5-27(6-2)19-11-12-20(17(3)15-19)26-23(29)21-16-22(25-18(4)24-21)28-13-9-7-8-10-14-28/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,26,29)
InChIKeySDMOQGCEUPCSJN-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.57
Rot. Bonds6

About 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide

6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 112847752) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
PubChem CID112847752
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(N3CCCCCC3)nc(C)n2)c(C)c1
InChIInChI=1S/C23H33N5O/c1-5-27(6-2)19-11-12-20(17(3)15-19)26-23(29)21-16-22(25-18(4)24-21)28-13-9-7-8-10-14-28/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,26,29)
InChIKeySDMOQGCEUPCSJN-UHFFFAOYSA-N
XLogP4.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.57
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

6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847686
6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
CID 109361727
N-(2-ethylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362787
N-[4-(diethylamino)-2-methylphenyl]-6-(4-ethylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116610
6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847694
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-(3-chloro-2-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362803
6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847704
N-(2,4-dimethylphenyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364166
2-(cyclohexylamino)-N-[4-(diethylamino)-2-methylphenyl]-6-methylpyrimidine-4-carboxamide
CID 109322767

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide (CID 112847752) is 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cc(N3CCCCCC3)nc(C)n2)c(C)c1.
What is the InChIKey of 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is SDMOQGCEUPCSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-5-27(6-2)19-11-12-20(17(3)15-19)26-23(29)21-16-22(25-18(4)24-21)28-13-9-7-8-10-14-28/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,26,29).
What are the key properties of 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).