4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine

C20H25ClN6O — CID 155980365

IUPAC4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine
SMILESClc1cnc(N2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)nc1
InChIInChI=1S/C20H25ClN6O/c21-16-12-22-20(23-13-16)27-7-5-26(6-8-27)18-11-17(14-3-9-28-10-4-14)24-19(25-18)15-1-2-15/h11-15H,1-10H2
InChIKeyOLRBQPCIHPKFFP-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.02
Rot. Bonds4

About 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine

4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine (PubChem CID 155980365) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine
PubChem CID155980365
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine
SMILESClc1cnc(N2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)nc1
InChIInChI=1S/C20H25ClN6O/c21-16-12-22-20(23-13-16)27-7-5-26(6-8-27)18-11-17(14-3-9-28-10-4-14)24-19(25-18)15-1-2-15/h11-15H,1-10H2
InChIKeyOLRBQPCIHPKFFP-UHFFFAOYSA-N
XLogP3.02
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine?
The IUPAC name of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine (CID 155980365) is 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine.
What is the SMILES notation for 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine?
The canonical SMILES for 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine is Clc1cnc(N2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)nc1.
What is the InChIKey of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine?
The InChIKey is OLRBQPCIHPKFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c21-16-12-22-20(23-13-16)27-7-5-26(6-8-27)18-11-17(14-3-9-28-10-4-14)24-19(25-18)15-1-2-15/h11-15H,1-10H2.
What are the key properties of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine?
4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine has a molecular weight of 400.91 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-cyclopropyl-6-(oxan-4-yl)pyrimidine is sourced from PubChem (CID 155980365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).