azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone

C21H28N4O2 — CID 112847805

IUPACazepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
SMILESCc1nc(Nc2ccccc2OC(C)C)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C21H28N4O2/c1-15(2)27-19-11-7-6-10-17(19)24-20-14-18(22-16(3)23-20)21(26)25-12-8-4-5-9-13-25/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H,22,23,24)
InChIKeyACRAMFSSAYFKLH-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.33
Rot. Bonds5

About azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone

azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone (PubChem CID 112847805) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
PubChem CID112847805
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameazepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
SMILESCc1nc(Nc2ccccc2OC(C)C)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C21H28N4O2/c1-15(2)27-19-11-7-6-10-17(19)24-20-14-18(22-16(3)23-20)21(26)25-12-8-4-5-9-13-25/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H,22,23,24)
InChIKeyACRAMFSSAYFKLH-UHFFFAOYSA-N
XLogP4.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362973
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847774
N,2-dimethyl-N-phenyl-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112848591
azepan-1-yl-[6-(2-propan-2-yloxyanilino)-3-pyridinyl]methanone
CID 109162030
N-(2,6-dimethylphenyl)-2-methyl-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112849208
ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109373094
[2-methyl-6-(propan-2-ylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109360380
azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109369163
N-(4-cyanophenyl)-2-methyl-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112850706
(4-methylpiperidin-1-yl)-[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109323210
[6-(2,5-dichloroanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363756
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone (CID 112847805) is azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone is Cc1nc(Nc2ccccc2OC(C)C)cc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone?
The InChIKey is ACRAMFSSAYFKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(2)27-19-11-7-6-10-17(19)24-20-14-18(22-16(3)23-20)21(26)25-12-8-4-5-9-13-25/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone?
azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 112847805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).