5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C19H23N7O — CID 95214641

IUPAC5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCc1cc(N2CCC[C@@H](c3nn(C)c(=O)n3-c3ccccc3)C2)nc(N)n1
InChIInChI=1S/C19H23N7O/c1-13-11-16(22-18(20)21-13)25-10-6-7-14(12-25)17-23-24(2)19(27)26(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyFVRJORPFMHSVNY-CQSZACIVSA-N
MW365.44 g/mol
LogP1.64
Rot. Bonds3

About 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 95214641) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID95214641
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCc1cc(N2CCC[C@@H](c3nn(C)c(=O)n3-c3ccccc3)C2)nc(N)n1
InChIInChI=1S/C19H23N7O/c1-13-11-16(22-18(20)21-13)25-10-6-7-14(12-25)17-23-24(2)19(27)26(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyFVRJORPFMHSVNY-CQSZACIVSA-N
XLogP1.64
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-6-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]pyrimidin-2-amine
CID 96578525
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95222230
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56751174
4-methyl-6-[3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-2-amine
CID 72858908
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
4-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 96575726
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 166260402
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 95214641) is 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cc1cc(N2CCC[C@@H](c3nn(C)c(=O)n3-c3ccccc3)C2)nc(N)n1.
What is the InChIKey of 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is FVRJORPFMHSVNY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N7O/c1-13-11-16(22-18(20)21-13)25-10-6-7-14(12-25)17-23-24(2)19(27)26(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 365.44 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95214641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).