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

C21H21N5O5 — CID 1397734

IUPAC3,4,5-trimethoxy-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(=O)N3)cc(OC)c1OC
InChIInChI=1S/C21H21N5O5/c1-29-15-9-13(10-16(30-2)18(15)31-3)19(28)23-20-24-21-22-17(27)11-14(26(21)25-20)12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3,(H2,22,23,24,25,27,28)/t14-/m1/s1
InChIKeyKTRPNIOAUABYQO-CQSZACIVSA-N
MW423.43 g/mol
LogP2.49
Rot. Bonds6

About 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

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 (PubChem CID 1397734) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID1397734
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name3,4,5-trimethoxy-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(=O)N3)cc(OC)c1OC
InChIInChI=1S/C21H21N5O5/c1-29-15-9-13(10-16(30-2)18(15)31-3)19(28)23-20-24-21-22-17(27)11-14(26(21)25-20)12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3,(H2,22,23,24,25,27,28)/t14-/m1/s1
InChIKeyKTRPNIOAUABYQO-CQSZACIVSA-N
XLogP2.49
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4314927
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
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-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylbutanamide
CID 4575078
(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-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 136745475
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
(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
4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 4921681
7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 135633472
N-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(=O)N3)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is KTRPNIOAUABYQO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-29-15-9-13(10-16(30-2)18(15)31-3)19(28)23-20-24-21-22-17(27)11-14(26(21)25-20)12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3,(H2,22,23,24,25,27,28)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1397734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).