5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

C18H26FN7 — CID 72846176

IUPAC5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H26FN7/c1-24-16(13-25-7-3-2-4-8-25)22-23-17(24)14-5-9-26(10-6-14)18-20-11-15(19)12-21-18/h11-12,14H,2-10,13H2,1H3
InChIKeyKXUNVQOQZMIZER-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.11
Rot. Bonds4

About 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 72846176) has the molecular formula C18H26FN7 and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
PubChem CID72846176
Molecular FormulaC18H26FN7
Molecular Weight359.45 g/mol
Exact Mass359.22
IUPAC Name5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H26FN7/c1-24-16(13-25-7-3-2-4-8-25)22-23-17(24)14-5-9-26(10-6-14)18-20-11-15(19)12-21-18/h11-12,14H,2-10,13H2,1H3
InChIKeyKXUNVQOQZMIZER-UHFFFAOYSA-N
XLogP2.11
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (CID 72846176) is 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is Cn1c(CN2CCCCC2)nnc1C1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is KXUNVQOQZMIZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN7/c1-24-16(13-25-7-3-2-4-8-25)22-23-17(24)14-5-9-26(10-6-14)18-20-11-15(19)12-21-18/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 359.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 72846176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).