4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one

C23H31N5O2 — CID 155980384

IUPAC4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)cc1=O
InChIInChI=1S/C23H31N5O2/c1-26-7-4-17(14-22(26)29)16-27-8-10-28(11-9-27)21-15-20(18-5-12-30-13-6-18)24-23(25-21)19-2-3-19/h4,7,14-15,18-19H,2-3,5-6,8-13,16H2,1H3
InChIKeyPTFMBPBKOUMYDG-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.27
Rot. Bonds5

About 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one

4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one (PubChem CID 155980384) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one
PubChem CID155980384
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)cc1=O
InChIInChI=1S/C23H31N5O2/c1-26-7-4-17(14-22(26)29)16-27-8-10-28(11-9-27)21-15-20(18-5-12-30-13-6-18)24-23(25-21)19-2-3-19/h4,7,14-15,18-19H,2-3,5-6,8-13,16H2,1H3
InChIKeyPTFMBPBKOUMYDG-UHFFFAOYSA-N
XLogP2.27
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one (CID 155980384) is 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one is Cn1ccc(CN2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)cc1=O.
What is the InChIKey of 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is PTFMBPBKOUMYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-26-7-4-17(14-22(26)29)16-27-8-10-28(11-9-27)21-15-20(18-5-12-30-13-6-18)24-23(25-21)19-2-3-19/h4,7,14-15,18-19H,2-3,5-6,8-13,16H2,1H3.
What are the key properties of 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one?
4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 409.53 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-cyclopropyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 155980384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).