4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

C15H22N6 — CID 138033495

IUPAC4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
SMILESCC(C)(C)c1cc(N2CCC(c3ncn[nH]3)CC2)ncn1
InChIInChI=1S/C15H22N6/c1-15(2,3)12-8-13(17-9-16-12)21-6-4-11(5-7-21)14-18-10-19-20-14/h8-11H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyUCLMNVBDYRHBNS-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.28
Rot. Bonds2

About 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine (PubChem CID 138033495) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
PubChem CID138033495
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
SMILESCC(C)(C)c1cc(N2CCC(c3ncn[nH]3)CC2)ncn1
InChIInChI=1S/C15H22N6/c1-15(2,3)12-8-13(17-9-16-12)21-6-4-11(5-7-21)14-18-10-19-20-14/h8-11H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyUCLMNVBDYRHBNS-UHFFFAOYSA-N
XLogP2.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
CID 75510045
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
2,5-dimethyl-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrazine
CID 91648183
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylethanamine
CID 154274190
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine
CID 139027065
4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine
CID 139027092
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
7-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 139027268
1-piperidin-4-yl-4-(1H-1,2,4-triazol-5-yl)piperidine;hydrochloride
CID 135347545
4-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride
CID 71299989
1-[1-(4-fluorophenyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 131942648
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139028630

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine (CID 138033495) is 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine is CC(C)(C)c1cc(N2CCC(c3ncn[nH]3)CC2)ncn1.
What is the InChIKey of 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
The InChIKey is UCLMNVBDYRHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-15(2,3)12-8-13(17-9-16-12)21-6-4-11(5-7-21)14-18-10-19-20-14/h8-11H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine has a molecular weight of 286.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 138033495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).