(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide

C21H21N5O2 — CID 1398014

IUPAC(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2)c1ccccc1
InChIInChI=1S/C21H21N5O2/c1-2-16(14-9-5-3-6-10-14)19(28)23-20-24-21-22-18(27)13-17(26(21)25-20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H2,22,23,24,25,27,28)/t16-,17-/m1/s1
InChIKeyVDFGWYLMEIWHFH-IAGOWNOFSA-N
MW375.43 g/mol
LogP3.34
Rot. Bonds5

About (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide

(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide (PubChem CID 1398014) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide
PubChem CID1398014
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2)c1ccccc1
InChIInChI=1S/C21H21N5O2/c1-2-16(14-9-5-3-6-10-14)19(28)23-20-24-21-22-18(27)13-17(26(21)25-20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H2,22,23,24,25,27,28)/t16-,17-/m1/s1
InChIKeyVDFGWYLMEIWHFH-IAGOWNOFSA-N
XLogP3.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide with MolForge

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Related Compounds

N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylbutanamide
CID 4575078
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4314927
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
CID 3482644
3,4,5-trimethoxy-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1397734
2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1399237
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1402422
4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 4921681
(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 1414844
7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 135633472
2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3444039
N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135581504
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide (CID 1398014) is (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2)c1ccccc1.
What is the InChIKey of (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide?
The InChIKey is VDFGWYLMEIWHFH-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-16(14-9-5-3-6-10-14)19(28)23-20-24-21-22-18(27)13-17(26(21)25-20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H2,22,23,24,25,27,28)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide?
(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide has a molecular weight of 375.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 1398014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).