3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one

C21H17ClF3N5O — CID 145412304

IUPAC3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c2c(ncn2CC(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H17ClF3N5O/c1-13-15(22)8-5-9-16(13)27-20-28-19(31)17-18(26-12-29(17)11-21(23,24)25)30(20)10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,27,28,31)
InChIKeyBVPBGZFRCIJLSS-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.91
Rot. Bonds5

About 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one

3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one (PubChem CID 145412304) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one.

Molecular Properties

Compound Name3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
PubChem CID145412304
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c2c(ncn2CC(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H17ClF3N5O/c1-13-15(22)8-5-9-16(13)27-20-28-19(31)17-18(26-12-29(17)11-21(23,24)25)30(20)10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,27,28,31)
InChIKeyBVPBGZFRCIJLSS-UHFFFAOYSA-N
XLogP4.91
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 145412432
3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one
CID 145412382
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389910
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
CID 134290796
3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one
CID 121389900
2-(3-chloro-2-methylanilino)-5-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134291696
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
The IUPAC name of 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one (CID 145412304) is 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one.
What is the SMILES notation for 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
The canonical SMILES for 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one is Cc1c(Cl)cccc1Nc1nc(=O)c2c(ncn2CC(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
The InChIKey is BVPBGZFRCIJLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c1-13-15(22)8-5-9-16(13)27-20-28-19(31)17-18(26-12-29(17)11-21(23,24)25)30(20)10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,27,28,31).
What are the key properties of 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one has a molecular weight of 447.85 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one is sourced from PubChem (CID 145412304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).