azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone

C21H27N5O — CID 109352074

IUPACazepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(N2CCN(c3ccccc3)CC2)ncn1)N1CCCCCC1
InChIInChI=1S/C21H27N5O/c27-21(26-10-6-1-2-7-11-26)19-16-20(23-17-22-19)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyNAGJNGKOFXIFAI-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.82
Rot. Bonds3

About azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone

azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone (PubChem CID 109352074) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
PubChem CID109352074
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Nameazepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(N2CCN(c3ccccc3)CC2)ncn1)N1CCCCCC1
InChIInChI=1S/C21H27N5O/c27-21(26-10-6-1-2-7-11-26)19-16-20(23-17-22-19)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyNAGJNGKOFXIFAI-UHFFFAOYSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352160
azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352915
4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109350750
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166154
[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273545
[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080358
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
[4-(3-chlorophenyl)piperazin-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 91816383
[5-(4-phenylpiperazin-1-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182571

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone (CID 109352074) is azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone is O=C(c1cc(N2CCN(c3ccccc3)CC2)ncn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The InChIKey is NAGJNGKOFXIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c27-21(26-10-6-1-2-7-11-26)19-16-20(23-17-22-19)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2.
What are the key properties of azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone?
azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109352074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).