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

C21H21Cl2N3O2 — CID 137175241

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-13-19(11-16-17(22)5-4-6-18(16)23)24-21(25-20(13)27)26(2)12-14-7-9-15(28-3)10-8-14/h4-10H,11-12H2,1-3H3,(H,24,25,27)
InChIKeyMRMQXYKAPMAYOL-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.62
Rot. Bonds6

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

4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one (PubChem CID 137175241) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
PubChem CID137175241
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-13-19(11-16-17(22)5-4-6-18(16)23)24-21(25-20(13)27)26(2)12-14-7-9-15(28-3)10-8-14/h4-10H,11-12H2,1-3H3,(H,24,25,27)
InChIKeyMRMQXYKAPMAYOL-UHFFFAOYSA-N
XLogP4.62
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one (CID 137175241) is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CN(C)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is MRMQXYKAPMAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-13-19(11-16-17(22)5-4-6-18(16)23)24-21(25-20(13)27)26(2)12-14-7-9-15(28-3)10-8-14/h4-10H,11-12H2,1-3H3,(H,24,25,27).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 418.32 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137175241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).