2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one

C21H22ClN3O2 — CID 134290324

IUPAC2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one
SMILESCOc1cn(CCCc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C21H22ClN3O2/c1-15-17(22)11-6-12-18(15)23-21-24-20(26)19(27-2)14-25(21)13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,23,24,26)
InChIKeyYAKLOTOKMOQEEK-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.59
Rot. Bonds7

About 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one

2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one (PubChem CID 134290324) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one
PubChem CID134290324
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one
SMILESCOc1cn(CCCc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C21H22ClN3O2/c1-15-17(22)11-6-12-18(15)23-21-24-20(26)19(27-2)14-25(21)13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,23,24,26)
InChIKeyYAKLOTOKMOQEEK-UHFFFAOYSA-N
XLogP4.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.59
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-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
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-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one (CID 134290324) is 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one is COc1cn(CCCc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one?
The InChIKey is YAKLOTOKMOQEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-15-17(22)11-6-12-18(15)23-21-24-20(26)19(27-2)14-25(21)13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one?
2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one has a molecular weight of 383.88 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-methoxy-1-(3-phenylpropyl)pyrimidin-4-one is sourced from PubChem (CID 134290324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).