azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone

C20H26N4O — CID 109334442

IUPACazepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
SMILESCc1ccc(C)c(Nc2nc(C)cc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C20H26N4O/c1-14-8-9-15(2)17(12-14)22-20-21-16(3)13-18(23-20)19(25)24-10-6-4-5-7-11-24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,22,23)
InChIKeyDYBOAPGZNRTBOI-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.16
Rot. Bonds3

About azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone

azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone (PubChem CID 109334442) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
PubChem CID109334442
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Nameazepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
SMILESCc1ccc(C)c(Nc2nc(C)cc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C20H26N4O/c1-14-8-9-15(2)17(12-14)22-20-21-16(3)13-18(23-20)19(25)24-10-6-4-5-7-11-24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,22,23)
InChIKeyDYBOAPGZNRTBOI-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

4-[2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326475
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
[2-(4-bromo-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321880
azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone
CID 109334514
[2-(2,6-dichloroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321897
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
1-[4-[2-(2-methoxy-5-methylanilino)-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326739
azocan-1-yl-(2-hydrazinyl-6-methylpyrimidin-4-yl)methanone
CID 114220533
[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321826
[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334052
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325918

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone (CID 109334442) is azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone is Cc1ccc(C)c(Nc2nc(C)cc(C(=O)N3CCCCCC3)n2)c1.
What is the InChIKey of azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone?
The InChIKey is DYBOAPGZNRTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-8-9-15(2)17(12-14)22-20-21-16(3)13-18(23-20)19(25)24-10-6-4-5-7-11-24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[2-(2,5-dimethylanilino)-6-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-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109334442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).