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

C21H28N4O — CID 109311628

IUPACazepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone
SMILESCC(C)N(Cc1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C21H28N4O/c1-17(2)25(16-18-10-6-5-7-11-18)21-22-13-12-19(23-21)20(26)24-14-8-3-4-9-15-24/h5-7,10-13,17H,3-4,8-9,14-16H2,1-2H3
InChIKeyNEEFLKQISYQJRS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.91
Rot. Bonds5

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

azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone (PubChem CID 109311628) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone
PubChem CID109311628
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Nameazepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone
SMILESCC(C)N(Cc1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C21H28N4O/c1-17(2)25(16-18-10-6-5-7-11-18)21-22-13-12-19(23-21)20(26)24-14-8-3-4-9-15-24/h5-7,10-13,17H,3-4,8-9,14-16H2,1-2H3
InChIKeyNEEFLKQISYQJRS-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone
CID 109306711
[2-[benzyl(propan-2-yl)amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249970
[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109311670
[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362945
[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
2-[benzyl(propan-2-yl)amino]-N-propylpyrimidine-4-carboxamide
CID 109294999
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302332
[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302213
[2-(dipropylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298477
azepan-1-yl-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109328241

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone (CID 109311628) is azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone is CC(C)N(Cc1ccccc1)c1nccc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone?
The InChIKey is NEEFLKQISYQJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17(2)25(16-18-10-6-5-7-11-18)21-22-13-12-19(23-21)20(26)24-14-8-3-4-9-15-24/h5-7,10-13,17H,3-4,8-9,14-16H2,1-2H3.
What are the key properties of azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone?
azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.91, 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(propan-2-yl)amino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109311628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).