2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C26H26ClFN6O2 — CID 53046371

IUPAC2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc2n1C
InChIInChI=1S/C26H26ClFN6O2/c1-17-22(11-12-23(35)33-15-13-32(14-16-33)21-9-7-20(28)8-10-21)25(36)34-26(31(17)2)29-24(30-34)18-3-5-19(27)6-4-18/h3-10H,11-16H2,1-2H3
InChIKeyKXNVXFQIDWWGAJ-UHFFFAOYSA-N
MW508.99 g/mol
LogP3.48
Rot. Bonds5

About 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53046371) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53046371
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc2n1C
InChIInChI=1S/C26H26ClFN6O2/c1-17-22(11-12-23(35)33-15-13-32(14-16-33)21-9-7-20(28)8-10-21)25(36)34-26(31(17)2)29-24(30-34)18-3-5-19(27)6-4-18/h3-10H,11-16H2,1-2H3
InChIKeyKXNVXFQIDWWGAJ-UHFFFAOYSA-N
XLogP3.48
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,5-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50753841
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030097
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764370
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53046278
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 9255728
2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
CID 146052301
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 70736702
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 87046447
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 42536958
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53046371) is 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc2n1C.
What is the InChIKey of 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KXNVXFQIDWWGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-17-22(11-12-23(35)33-15-13-32(14-16-33)21-9-7-20(28)8-10-21)25(36)34-26(31(17)2)29-24(30-34)18-3-5-19(27)6-4-18/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 508.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53046371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).