azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone

C18H22N4O — CID 109313290

IUPACazepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone
SMILESCN(c1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H22N4O/c1-21(15-9-5-4-6-10-15)18-19-12-11-16(20-18)17(23)22-13-7-2-3-8-14-22/h4-6,9-12H,2-3,7-8,13-14H2,1H3
InChIKeyOBZNPYQNJDGFKB-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.26
Rot. Bonds3

About azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone

azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone (PubChem CID 109313290) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone
PubChem CID109313290
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Nameazepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone
SMILESCN(c1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H22N4O/c1-21(15-9-5-4-6-10-15)18-19-12-11-16(20-18)17(23)22-13-7-2-3-8-14-22/h4-6,9-12H,2-3,7-8,13-14H2,1H3
InChIKeyOBZNPYQNJDGFKB-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(N-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300595
4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302890
[2-(N-methylanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310584
azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone
CID 109306711
azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone
CID 109311628
[2-(dipropylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298477
N-methyl-N-phenyl-4-piperidin-1-ylpyrimidin-2-amine
CID 112884516
N-methyl-N-phenyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883885
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302332
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300530
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone (CID 109313290) is azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone is CN(c1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone?
The InChIKey is OBZNPYQNJDGFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-21(15-9-5-4-6-10-15)18-19-12-11-16(20-18)17(23)22-13-7-2-3-8-14-22/h4-6,9-12H,2-3,7-8,13-14H2,1H3.
What are the key properties of azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone?
azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone has a molecular weight of 310.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109313290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).