[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C22H29N5O2 — CID 109310400

IUPAC[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccnc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C22H29N5O2/c1-29-20-9-5-4-8-19(20)25-14-16-26(17-15-25)21(28)18-10-11-23-22(24-18)27-12-6-2-3-7-13-27/h4-5,8-11H,2-3,6-7,12-17H2,1H3
InChIKeyIOXUOAJTUHUDHQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.83
Rot. Bonds4

About [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 109310400) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID109310400
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccnc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C22H29N5O2/c1-29-20-9-5-4-8-19(20)25-14-16-26(17-15-25)21(28)18-10-11-23-22(24-18)27-12-6-2-3-7-13-27/h4-5,8-11H,2-3,6-7,12-17H2,1H3
InChIKeyIOXUOAJTUHUDHQ-UHFFFAOYSA-N
XLogP2.83
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-methoxyphenyl)piperazin-1-yl]-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297521
[4-(azepan-1-yl)-2-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109216068
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
(2-anilinopyrimidin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109310401
(2-piperidin-1-ylpyrimidin-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109298280
[4-(2-methoxyphenyl)piperazin-1-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone
CID 109112503
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
[2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302241
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 30402904
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
piperidin-1-yl-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109298462

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 109310400) is [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2ccnc(N3CCCCCC3)n2)CC1.
What is the InChIKey of [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is IOXUOAJTUHUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-20-9-5-4-8-19(20)25-14-16-26(17-15-25)21(28)18-10-11-23-22(24-18)27-12-6-2-3-7-13-27/h4-5,8-11H,2-3,6-7,12-17H2,1H3.
What are the key properties of [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109310400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).