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

C21H26FN5O — CID 109352160

IUPACazepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
SMILESO=C(c1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1)N1CCCCCC1
InChIInChI=1S/C21H26FN5O/c22-17-5-7-18(8-6-17)25-11-13-26(14-12-25)20-15-19(23-16-24-20)21(28)27-9-3-1-2-4-10-27/h5-8,15-16H,1-4,9-14H2
InChIKeyKTMRSQZORNHDBR-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.96
Rot. Bonds3

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

azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 109352160) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
PubChem CID109352160
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Nameazepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
SMILESO=C(c1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1)N1CCCCCC1
InChIInChI=1S/C21H26FN5O/c22-17-5-7-18(8-6-17)25-11-13-26(14-12-25)20-15-19(23-16-24-20)21(28)27-9-3-1-2-4-10-27/h5-8,15-16H,1-4,9-14H2
InChIKeyKTMRSQZORNHDBR-UHFFFAOYSA-N
XLogP2.96
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109352074
[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204404
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352915
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111932
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109173653
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569
(6-piperidin-1-ylpyrimidin-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 127265950
4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341009
4-fluoro-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine
CID 115416249

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone (CID 109352160) is azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone is O=C(c1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is KTMRSQZORNHDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c22-17-5-7-18(8-6-17)25-11-13-26(14-12-25)20-15-19(23-16-24-20)21(28)27-9-3-1-2-4-10-27/h5-8,15-16H,1-4,9-14H2.
What are the key properties of azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 383.47 g/mol, XLogP of 2.96, 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-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109352160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).