2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine

C15H22N6 — CID 164640440

IUPAC2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine
SMILESCC(C)c1nccc(N2CCC[C@H](Cn3cncn3)C2)n1
InChIInChI=1S/C15H22N6/c1-12(2)15-17-6-5-14(19-15)20-7-3-4-13(8-20)9-21-11-16-10-18-21/h5-6,10-13H,3-4,7-9H2,1-2H3/t13-/m0/s1
InChIKeyCUYGVEYMPITDHW-ZDUSSCGKSA-N
MW286.38 g/mol
LogP2.11
Rot. Bonds4

About 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine

2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine (PubChem CID 164640440) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine
PubChem CID164640440
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine
SMILESCC(C)c1nccc(N2CCC[C@H](Cn3cncn3)C2)n1
InChIInChI=1S/C15H22N6/c1-12(2)15-17-6-5-14(19-15)20-7-3-4-13(8-20)9-21-11-16-10-18-21/h5-6,10-13H,3-4,7-9H2,1-2H3/t13-/m0/s1
InChIKeyCUYGVEYMPITDHW-ZDUSSCGKSA-N
XLogP2.11
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine (CID 164640440) is 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine is CC(C)c1nccc(N2CCC[C@H](Cn3cncn3)C2)n1.
What is the InChIKey of 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
The InChIKey is CUYGVEYMPITDHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N6/c1-12(2)15-17-6-5-14(19-15)20-7-3-4-13(8-20)9-21-11-16-10-18-21/h5-6,10-13H,3-4,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine has a molecular weight of 286.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 164640440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).