4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one

C22H23Cl2N3O2 — CID 137175144

IUPAC4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H23Cl2N3O2/c1-13(19-17(23)6-5-7-18(19)24)20-14(2)21(28)26-22(25-20)27(3)12-15-8-10-16(29-4)11-9-15/h5-11,13H,12H2,1-4H3,(H,25,26,28)
InChIKeyYQBMOACVJAYNDW-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.18
Rot. Bonds6

About 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one

4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one (PubChem CID 137175144) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
PubChem CID137175144
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H23Cl2N3O2/c1-13(19-17(23)6-5-7-18(19)24)20-14(2)21(28)26-22(25-20)27(3)12-15-8-10-16(29-4)11-9-15/h5-11,13H,12H2,1-4H3,(H,25,26,28)
InChIKeyYQBMOACVJAYNDW-UHFFFAOYSA-N
XLogP5.18
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 135981189
4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 155566856
5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
CID 155463928
4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136504304
2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081024
2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
1-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)ethanol
CID 63018440
6-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 63730306
2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
CID 135507489
6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 29185311
N-[(4-methoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 165435267
N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
CID 165435955

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one (CID 137175144) is 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CN(C)c2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is YQBMOACVJAYNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-13(19-17(23)6-5-7-18(19)24)20-14(2)21(28)26-22(25-20)27(3)12-15-8-10-16(29-4)11-9-15/h5-11,13H,12H2,1-4H3,(H,25,26,28).
What are the key properties of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 432.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137175144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).