2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine

C18H26N6 — CID 99960847

IUPAC2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
SMILESc1n[nH]c([C@H]2CCCN(Cc3cnc(C4CCCCC4)nc3)C2)n1
InChIInChI=1S/C18H26N6/c1-2-5-15(6-3-1)17-19-9-14(10-20-17)11-24-8-4-7-16(12-24)18-21-13-22-23-18/h9-10,13,15-16H,1-8,11-12H2,(H,21,22,23)/t16-/m0/s1
InChIKeySRCKGIUEYQARTR-INIZCTEOSA-N
MW326.45 g/mol
LogP3.02
Rot. Bonds4

About 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine

2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine (PubChem CID 99960847) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
PubChem CID99960847
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
SMILESc1n[nH]c([C@H]2CCCN(Cc3cnc(C4CCCCC4)nc3)C2)n1
InChIInChI=1S/C18H26N6/c1-2-5-15(6-3-1)17-19-9-14(10-20-17)11-24-8-4-7-16(12-24)18-21-13-22-23-18/h9-10,13,15-16H,1-8,11-12H2,(H,21,22,23)/t16-/m0/s1
InChIKeySRCKGIUEYQARTR-INIZCTEOSA-N
XLogP3.02
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine (CID 99960847) is 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine is c1n[nH]c([C@H]2CCCN(Cc3cnc(C4CCCCC4)nc3)C2)n1.
What is the InChIKey of 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine?
The InChIKey is SRCKGIUEYQARTR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N6/c1-2-5-15(6-3-1)17-19-9-14(10-20-17)11-24-8-4-7-16(12-24)18-21-13-22-23-18/h9-10,13,15-16H,1-8,11-12H2,(H,21,22,23)/t16-/m0/s1.
What are the key properties of 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine?
2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine has a molecular weight of 326.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 99960847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).