azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone

C24H26N4O — CID 109264918

IUPACazepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N(Cc2ccccc2)c2ccccc2)nc1)N1CCCCCC1
InChIInChI=1S/C24H26N4O/c29-23(27-15-9-1-2-10-16-27)21-17-25-24(26-18-21)28(22-13-7-4-8-14-22)19-20-11-5-3-6-12-20/h3-8,11-14,17-18H,1-2,9-10,15-16,19H2
InChIKeyAUSFEQAHFYBIDP-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.83
Rot. Bonds5

About azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone

azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone (PubChem CID 109264918) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone
PubChem CID109264918
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Nameazepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N(Cc2ccccc2)c2ccccc2)nc1)N1CCCCCC1
InChIInChI=1S/C24H26N4O/c29-23(27-15-9-1-2-10-16-27)21-17-25-24(26-18-21)28(22-13-7-4-8-14-22)19-20-11-5-3-6-12-20/h3-8,11-14,17-18H,1-2,9-10,15-16,19H2
InChIKeyAUSFEQAHFYBIDP-UHFFFAOYSA-N
XLogP4.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(N-ethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249997
[2-[benzyl(propan-2-yl)amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249970
[2-[benzyl(methyl)amino]pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109256784
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302332
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
2-(N-benzylanilino)-N-butan-2-ylpyrimidine-5-carboxamide
CID 109248973
N-benzyl-N-phenyl-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081326
2-(N-benzylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265734
azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 109264112
2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide
CID 109265025
[4-[2-(diethylamino)pyrimidine-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109262135
[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249944

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone (CID 109264918) is azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone is O=C(c1cnc(N(Cc2ccccc2)c2ccccc2)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone?
The InChIKey is AUSFEQAHFYBIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c29-23(27-15-9-1-2-10-16-27)21-17-25-24(26-18-21)28(22-13-7-4-8-14-22)19-20-11-5-3-6-12-20/h3-8,11-14,17-18H,1-2,9-10,15-16,19H2.
What are the key properties of azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone?
azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone has a molecular weight of 386.50 g/mol, XLogP of 4.83, 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-(N-benzylanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109264918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).