1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C23H26N4O3S — CID 56554484

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCOc1ccc(CCN(C)C(=O)Nc2ccc(Sc3ncccn3)cc2C)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-16-14-18(31-22-24-11-5-12-25-22)7-8-19(16)26-23(28)27(2)13-10-17-6-9-20(29-3)21(15-17)30-4/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,26,28)
InChIKeyRRNXZMCZHPUJAR-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.66
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554484) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554484
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCOc1ccc(CCN(C)C(=O)Nc2ccc(Sc3ncccn3)cc2C)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-16-14-18(31-22-24-11-5-12-25-22)7-8-19(16)26-23(28)27(2)13-10-17-6-9-20(29-3)21(15-17)30-4/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,26,28)
InChIKeyRRNXZMCZHPUJAR-UHFFFAOYSA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554358
3-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 44765235
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-phenylphenyl)urea
CID 171678550
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 55696677
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
3-(3,4-dimethoxyphenyl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)propanamide
CID 48666767
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
3-(2-methoxyphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 16612937
2-(2-acetamidophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7873862
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
CID 122560234
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554484) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is COc1ccc(CCN(C)C(=O)Nc2ccc(Sc3ncccn3)cc2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is RRNXZMCZHPUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-16-14-18(31-22-24-11-5-12-25-22)7-8-19(16)26-23(28)27(2)13-10-17-6-9-20(29-3)21(15-17)30-4/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,26,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 438.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).