azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone

C20H26N4O — CID 112847774

IUPACazepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(Nc2cccc(C)c2C)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H26N4O/c1-14-9-8-10-17(15(14)2)23-19-13-18(21-16(3)22-19)20(25)24-11-6-4-5-7-12-24/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,22,23)
InChIKeyUSPHGQQCFQBYBH-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.16
Rot. Bonds3

About azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone

azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 112847774) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
PubChem CID112847774
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Nameazepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(Nc2cccc(C)c2C)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H26N4O/c1-14-9-8-10-17(15(14)2)23-19-13-18(21-16(3)22-19)20(25)24-11-6-4-5-7-12-24/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,22,23)
InChIKeyUSPHGQQCFQBYBH-UHFFFAOYSA-N
XLogP4.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365583
[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367363
[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362973
azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 112847805
4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367651
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
[6-(2,5-dichloroanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363756
N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112847815
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153
[2-methyl-6-(propan-2-ylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109360380

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone (CID 112847774) is azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone is Cc1nc(Nc2cccc(C)c2C)cc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is USPHGQQCFQBYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-9-8-10-17(15(14)2)23-19-13-18(21-16(3)22-19)20(25)24-11-6-4-5-7-12-24/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 338.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 112847774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).