azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone

C22H29N5O — CID 109352915

IUPACazepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
SMILESCc1cccc(N2CCN(c3cc(C(=O)N4CCCCCC4)ncn3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-18-7-6-8-19(15-18)25-11-13-26(14-12-25)21-16-20(23-17-24-21)22(28)27-9-4-2-3-5-10-27/h6-8,15-17H,2-5,9-14H2,1H3
InChIKeyPMEZFJQHOAXTLE-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.13
Rot. Bonds3

About azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone

azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 109352915) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
PubChem CID109352915
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Nameazepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
SMILESCc1cccc(N2CCN(c3cc(C(=O)N4CCCCCC4)ncn3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-18-7-6-8-19(15-18)25-11-13-26(14-12-25)21-16-20(23-17-24-21)22(28)27-9-4-2-3-5-10-27/h6-8,15-17H,2-5,9-14H2,1H3
InChIKeyPMEZFJQHOAXTLE-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345744
azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109352074
(6-methoxypyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 121167441
[6-[4-(3-methylphenyl)piperazin-1-yl]pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112677
azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352160
[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109123948
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109342192
[4-(3-chlorophenyl)piperazin-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 91816383
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569
[4-(3-methylphenyl)piperazin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322306

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone (CID 109352915) is azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone is Cc1cccc(N2CCN(c3cc(C(=O)N4CCCCCC4)ncn3)CC2)c1.
What is the InChIKey of azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is PMEZFJQHOAXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-18-7-6-8-19(15-18)25-11-13-26(14-12-25)21-16-20(23-17-24-21)22(28)27-9-4-2-3-5-10-27/h6-8,15-17H,2-5,9-14H2,1H3.
What are the key properties of azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone?
azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 379.51 g/mol, XLogP of 3.13, 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-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109352915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).