5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one

C19H23N7O — CID 56710044

IUPAC5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(c3cc(N)ncn3)CC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H23N7O/c1-24-19(27)26(12-14-5-3-2-4-6-14)18(23-24)15-7-9-25(10-8-15)17-11-16(20)21-13-22-17/h2-6,11,13,15H,7-10,12H2,1H3,(H2,20,21,22)
InChIKeyPREMNUSQUGOMIM-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.39
Rot. Bonds4

About 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one

5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56710044) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56710044
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(c3cc(N)ncn3)CC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H23N7O/c1-24-19(27)26(12-14-5-3-2-4-6-14)18(23-24)15-7-9-25(10-8-15)17-11-16(20)21-13-22-17/h2-6,11,13,15H,7-10,12H2,1H3,(H2,20,21,22)
InChIKeyPREMNUSQUGOMIM-UHFFFAOYSA-N
XLogP1.39
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one (CID 56710044) is 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(c3cc(N)ncn3)CC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PREMNUSQUGOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-24-19(27)26(12-14-5-3-2-4-6-14)18(23-24)15-7-9-25(10-8-15)17-11-16(20)21-13-22-17/h2-6,11,13,15H,7-10,12H2,1H3,(H2,20,21,22).
What are the key properties of 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one?
5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 365.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56710044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).