N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide

C20H18ClN5O4 — CID 1409618

IUPACN-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(=O)N3)c1
InChIInChI=1S/C20H18ClN5O4/c1-29-14-7-12(8-15(9-14)30-2)18(28)23-19-24-20-22-17(27)10-16(26(20)25-19)11-3-5-13(21)6-4-11/h3-9,16H,10H2,1-2H3,(H2,22,23,24,25,27,28)/t16-/m1/s1
InChIKeyWSZSGHUMINRIAC-MRXNPFEDSA-N
MW427.85 g/mol
LogP3.13
Rot. Bonds5

About N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide

N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide (PubChem CID 1409618) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide
PubChem CID1409618
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC NameN-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(=O)N3)c1
InChIInChI=1S/C20H18ClN5O4/c1-29-14-7-12(8-15(9-14)30-2)18(28)23-19-24-20-22-17(27)10-16(26(20)25-19)11-3-5-13(21)6-4-11/h3-9,16H,10H2,1-2H3,(H2,22,23,24,25,27,28)/t16-/m1/s1
InChIKeyWSZSGHUMINRIAC-MRXNPFEDSA-N
XLogP3.13
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4314927
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
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
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
(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
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
CID 3482644
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
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
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of 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) is N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(=O)N3)c1.
What is the InChIKey of N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is WSZSGHUMINRIAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-29-14-7-12(8-15(9-14)30-2)18(28)23-19-24-20-22-17(27)10-16(26(20)25-19)11-3-5-13(21)6-4-11/h3-9,16H,10H2,1-2H3,(H2,22,23,24,25,27,28)/t16-/m1/s1.
What are the key properties of N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide?
N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 427.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 1409618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).