2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C18H27N5O2 — CID 91769834

IUPAC2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(C3CC(O)C3)ncn2)CC1)N1CCCC1
InChIInChI=1S/C18H27N5O2/c24-15-9-14(10-15)16-11-17(20-13-19-16)22-7-5-21(6-8-22)12-18(25)23-3-1-2-4-23/h11,13-15,24H,1-10,12H2
InChIKeyXPEDQTRHORXPJC-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.46
Rot. Bonds4

About 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 91769834) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID91769834
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(C3CC(O)C3)ncn2)CC1)N1CCCC1
InChIInChI=1S/C18H27N5O2/c24-15-9-14(10-15)16-11-17(20-13-19-16)22-7-5-21(6-8-22)12-18(25)23-3-1-2-4-23/h11,13-15,24H,1-10,12H2
InChIKeyXPEDQTRHORXPJC-UHFFFAOYSA-N
XLogP0.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 91769834) is 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2cc(C3CC(O)C3)ncn2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XPEDQTRHORXPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-15-9-14(10-15)16-11-17(20-13-19-16)22-7-5-21(6-8-22)12-18(25)23-3-1-2-4-23/h11,13-15,24H,1-10,12H2.
What are the key properties of 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 345.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91769834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).