2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C21H27N5O2 — CID 42806342

IUPAC2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(Oc2cc(N3CCN(CC(=O)N4CCCC4)CC3)ncn2)cc1
InChIInChI=1S/C21H27N5O2/c1-17-4-6-18(7-5-17)28-20-14-19(22-16-23-20)25-12-10-24(11-13-25)15-21(27)26-8-2-3-9-26/h4-7,14,16H,2-3,8-13,15H2,1H3
InChIKeyYMQOMGUVNSVTLB-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 42806342) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID42806342
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(Oc2cc(N3CCN(CC(=O)N4CCCC4)CC3)ncn2)cc1
InChIInChI=1S/C21H27N5O2/c1-17-4-6-18(7-5-17)28-20-14-19(22-16-23-20)25-12-10-24(11-13-25)15-21(27)26-8-2-3-9-26/h4-7,14,16H,2-3,8-13,15H2,1H3
InChIKeyYMQOMGUVNSVTLB-UHFFFAOYSA-N
XLogP2.32
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 42806342) is 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(Oc2cc(N3CCN(CC(=O)N4CCCC4)CC3)ncn2)cc1.
What is the InChIKey of 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YMQOMGUVNSVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-17-4-6-18(7-5-17)28-20-14-19(22-16-23-20)25-12-10-24(11-13-25)15-21(27)26-8-2-3-9-26/h4-7,14,16H,2-3,8-13,15H2,1H3.
What are the key properties of 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 381.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 42806342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).