1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one

C25H22ClN3O2 — CID 134290265

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(OCc2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C25H22ClN3O2/c1-18-21(26)13-8-14-22(18)27-25-28-24(30)23(31-17-20-11-6-3-7-12-20)16-29(25)15-19-9-4-2-5-10-19/h2-14,16H,15,17H2,1H3,(H,27,28,30)
InChIKeyQIEKPYMXOHBBFZ-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.58
Rot. Bonds7

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one (PubChem CID 134290265) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one
PubChem CID134290265
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(OCc2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C25H22ClN3O2/c1-18-21(26)13-8-14-22(18)27-25-28-24(30)23(31-17-20-11-6-3-7-12-20)16-29(25)15-19-9-4-2-5-10-19/h2-14,16H,15,17H2,1H3,(H,27,28,30)
InChIKeyQIEKPYMXOHBBFZ-UHFFFAOYSA-N
XLogP5.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chloro-2-methylanilino)-4-phenyl-3,4-dihydro-1H-pyrimido[6,1-c][1,4]oxazin-8-one
CID 139421296
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319
2-(3-Chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134290361
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290362
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
CID 134290377
2-(3-Chloro-2-methylanilino)-1-[(3-fluoro-5-methoxyphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290424
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134290436

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one (CID 134290265) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(OCc2ccccc2)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one?
The InChIKey is QIEKPYMXOHBBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-18-21(26)13-8-14-22(18)27-25-28-24(30)23(31-17-20-11-6-3-7-12-20)16-29(25)15-19-9-4-2-5-10-19/h2-14,16H,15,17H2,1H3,(H,27,28,30).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one has a molecular weight of 431.92 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one is sourced from PubChem (CID 134290265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).