4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

C19H20N8O — CID 95222230

IUPAC4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1nc([C@@H]2CCCN(c3ncc(C#N)c(N)n3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20N8O/c1-25-19(28)27(15-7-3-2-4-8-15)17(24-25)13-6-5-9-26(12-13)18-22-11-14(10-20)16(21)23-18/h2-4,7-8,11,13H,5-6,9,12H2,1H3,(H2,21,22,23)/t13-/m1/s1
InChIKeyKZBRXCRMIGJRSH-CYBMUJFWSA-N
MW376.42 g/mol
LogP1.20
Rot. Bonds3

About 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 95222230) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID95222230
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1nc([C@@H]2CCCN(c3ncc(C#N)c(N)n3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20N8O/c1-25-19(28)27(15-7-3-2-4-8-15)17(24-25)13-6-5-9-26(12-13)18-22-11-14(10-20)16(21)23-18/h2-4,7-8,11,13H,5-6,9,12H2,1H3,(H2,21,22,23)/t13-/m1/s1
InChIKeyKZBRXCRMIGJRSH-CYBMUJFWSA-N
XLogP1.20
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95214641
4-amino-2-[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95219965
4-amino-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 131900302
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56751174
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 56706176
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
6-methyl-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 56709772
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
2-methyl-5-[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 95193379

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile is Cn1nc([C@@H]2CCCN(c3ncc(C#N)c(N)n3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is KZBRXCRMIGJRSH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N8O/c1-25-19(28)27(15-7-3-2-4-8-15)17(24-25)13-6-5-9-26(12-13)18-22-11-14(10-20)16(21)23-18/h2-4,7-8,11,13H,5-6,9,12H2,1H3,(H2,21,22,23)/t13-/m1/s1.
What are the key properties of 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 376.42 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 95222230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).