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

C21H22ClN3O2 — CID 134290336

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(OC(C)C)cn1Cc1ccccc1
InChIInChI=1S/C21H22ClN3O2/c1-14(2)27-19-13-25(12-16-8-5-4-6-9-16)21(24-20(19)26)23-18-11-7-10-17(22)15(18)3/h4-11,13-14H,12H2,1-3H3,(H,23,24,26)
InChIKeyRFJDCWGAZAWIKO-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.78
Rot. Bonds6

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

1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one (PubChem CID 134290336) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one
PubChem CID134290336
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(OC(C)C)cn1Cc1ccccc1
InChIInChI=1S/C21H22ClN3O2/c1-14(2)27-19-13-25(12-16-8-5-4-6-9-16)21(24-20(19)26)23-18-11-7-10-17(22)15(18)3/h4-11,13-14H,12H2,1-3H3,(H,23,24,26)
InChIKeyRFJDCWGAZAWIKO-UHFFFAOYSA-N
XLogP4.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Chloro-2-methylanilino)-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-7-one
CID 139421463
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
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
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one (CID 134290336) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(OC(C)C)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one?
The InChIKey is RFJDCWGAZAWIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14(2)27-19-13-25(12-16-8-5-4-6-9-16)21(24-20(19)26)23-18-11-7-10-17(22)15(18)3/h4-11,13-14H,12H2,1-3H3,(H,23,24,26).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-propan-2-yloxypyrimidin-4-one has a molecular weight of 383.88 g/mol, XLogP of 4.78, 6 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-propan-2-yloxypyrimidin-4-one is sourced from PubChem (CID 134290336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).