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

C20H18ClN5O3 — CID 1401740

IUPAC(2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C20H18ClN5O3/c1-12(29-15-5-3-2-4-6-15)18(28)23-19-24-20-22-17(27)11-16(26(20)25-19)13-7-9-14(21)10-8-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24,25,27,28)/t12-,16-/m1/s1
InChIKeyXSRJOWHRMQXDBM-MLGOLLRUSA-N
MW411.85 g/mol
LogP3.27
Rot. Bonds5

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

(2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide (PubChem CID 1401740) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide
PubChem CID1401740
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name(2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C20H18ClN5O3/c1-12(29-15-5-3-2-4-6-15)18(28)23-19-24-20-22-17(27)11-16(26(20)25-19)13-7-9-14(21)10-8-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24,25,27,28)/t12-,16-/m1/s1
InChIKeyXSRJOWHRMQXDBM-MLGOLLRUSA-N
XLogP3.27
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
CID 3482644
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
N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide
CID 1409618
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 2035769
(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
N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylbutanamide
CID 4575078
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
CID 1423819
N-[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
CID 2019940
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide
CID 1402094
1-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 942392
2-(4-chlorophenoxy)-N-phenylpropanamide
CID 4943865
2-(4-chlorophenoxy)-N-pyridin-2-ylpropanamide
CID 51193962

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide?
The IUPAC name of (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide (CID 1401740) is (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide?
The canonical SMILES for (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide is C[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide?
The InChIKey is XSRJOWHRMQXDBM-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-12(29-15-5-3-2-4-6-15)18(28)23-19-24-20-22-17(27)11-16(26(20)25-19)13-7-9-14(21)10-8-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24,25,27,28)/t12-,16-/m1/s1.
What are the key properties of (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide?
(2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide has a molecular weight of 411.85 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide is sourced from PubChem (CID 1401740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).