azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C17H27N5O — CID 20959556

IUPACazepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCCCCC1
InChIInChI=1S/C17H27N5O/c1-14-15(16(23)21-7-5-3-4-6-8-21)13-18-17(19-14)22-11-9-20(2)10-12-22/h13H,3-12H2,1-2H3
InChIKeyATRURAUXFOWKPD-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.55
Rot. Bonds2

About azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 20959556) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID20959556
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Nameazepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCCCCC1
InChIInChI=1S/C17H27N5O/c1-14-15(16(23)21-7-5-3-4-6-8-21)13-18-17(19-14)22-11-9-20(2)10-12-22/h13H,3-12H2,1-2H3
InChIKeyATRURAUXFOWKPD-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 20959556) is azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is ATRURAUXFOWKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-14-15(16(23)21-7-5-3-4-6-8-21)13-18-17(19-14)22-11-9-20(2)10-12-22/h13H,3-12H2,1-2H3.
What are the key properties of azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 317.44 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 20959556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).