4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

C21H32F3N5 — CID 145433592

IUPAC4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(N2CCC2)cc(N2CCC(CCCC3CCNCC3)CC2)n1
InChIInChI=1S/C21H32F3N5/c22-21(23,24)20-26-18(28-11-2-12-28)15-19(27-20)29-13-7-17(8-14-29)4-1-3-16-5-9-25-10-6-16/h15-17,25H,1-14H2
InChIKeySPUGUNUFLRPSLL-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.09
Rot. Bonds6

About 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 145433592) has the molecular formula C21H32F3N5 and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID145433592
Molecular FormulaC21H32F3N5
Molecular Weight411.52 g/mol
Exact Mass411.26
IUPAC Name4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(N2CCC2)cc(N2CCC(CCCC3CCNCC3)CC2)n1
InChIInChI=1S/C21H32F3N5/c22-21(23,24)20-26-18(28-11-2-12-28)15-19(27-20)29-13-7-17(8-14-29)4-1-3-16-5-9-25-10-6-16/h15-17,25H,1-14H2
InChIKeySPUGUNUFLRPSLL-UHFFFAOYSA-N
XLogP4.09
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 176387466
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CID 176387475
CID 176387475
CID 176387500
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CID 176387515
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CID 176387524
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CID 177059851
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CID 177059870

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine (CID 145433592) is 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(N2CCC2)cc(N2CCC(CCCC3CCNCC3)CC2)n1.
What is the InChIKey of 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is SPUGUNUFLRPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5/c22-21(23,24)20-26-18(28-11-2-12-28)15-19(27-20)29-13-7-17(8-14-29)4-1-3-16-5-9-25-10-6-16/h15-17,25H,1-14H2.
What are the key properties of 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 411.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 145433592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).