azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone

C20H26N4O — CID 109306711

IUPACazepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone
SMILESCCN(Cc1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H26N4O/c1-2-23(16-17-10-6-5-7-11-17)20-21-13-12-18(22-20)19(25)24-14-8-3-4-9-15-24/h5-7,10-13H,2-4,8-9,14-16H2,1H3
InChIKeyGDUWXXUQHRNVES-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.52
Rot. Bonds5

About azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone

azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone (PubChem CID 109306711) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone
PubChem CID109306711
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Nameazepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone
SMILESCCN(Cc1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H26N4O/c1-2-23(16-17-10-6-5-7-11-17)20-21-13-12-18(22-20)19(25)24-14-8-3-4-9-15-24/h5-7,10-13H,2-4,8-9,14-16H2,1H3
InChIKeyGDUWXXUQHRNVES-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302213
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
[5-[benzyl(ethyl)amino]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 109274289
[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109306718
[2-(diethylamino)pyrimidin-4-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 109310510
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300530
azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109313290
N-benzyl-N-ethyl-4-piperidin-1-ylpyrimidin-2-amine
CID 112884459
2-[benzyl(ethyl)amino]-N-cyclohexylpyrimidine-4-carboxamide
CID 109298800
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302332

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone (CID 109306711) is azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone is CCN(Cc1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone?
The InChIKey is GDUWXXUQHRNVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-23(16-17-10-6-5-7-11-17)20-21-13-12-18(22-20)19(25)24-14-8-3-4-9-15-24/h5-7,10-13H,2-4,8-9,14-16H2,1H3.
What are the key properties of azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone?
azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109306711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).