1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C23H24N4O3S — CID 56576651

IUPAC1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCOc1cc(CN(C(=O)Nc2ccc(Sc3ncccn3)cc2C)C2CC2)ccc1O
InChIInChI=1S/C23H24N4O3S/c1-15-12-18(31-22-24-10-3-11-25-22)7-8-19(15)26-23(29)27(17-5-6-17)14-16-4-9-20(28)21(13-16)30-2/h3-4,7-13,17,28H,5-6,14H2,1-2H3,(H,26,29)
InChIKeyVDAMSBDTUHUFKT-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.85
Rot. Bonds7

About 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56576651) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56576651
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCOc1cc(CN(C(=O)Nc2ccc(Sc3ncccn3)cc2C)C2CC2)ccc1O
InChIInChI=1S/C23H24N4O3S/c1-15-12-18(31-22-24-10-3-11-25-22)7-8-19(15)26-23(29)27(17-5-6-17)14-16-4-9-20(28)21(13-16)30-2/h3-4,7-13,17,28H,5-6,14H2,1-2H3,(H,26,29)
InChIKeyVDAMSBDTUHUFKT-UHFFFAOYSA-N
XLogP4.85
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 60577311
1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1,3-thiazol-2-yl)urea
CID 60576885
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554484
1-cyclopropyl-3-(2,4-difluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 51092725
3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 60620097
3-(5-chloro-2-methoxyphenyl)-1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 60620419
4-[[cyclopropyl(pyrimidin-2-yl)amino]methyl]-2-methoxyphenol
CID 133497336
N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119766390
N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4,5-dimethylfuran-2-carboxamide
CID 75435107
4-amino-3-methoxy-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)butanamide
CID 120591213
1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554358
N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 75393426

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56576651) is 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is COc1cc(CN(C(=O)Nc2ccc(Sc3ncccn3)cc2C)C2CC2)ccc1O.
What is the InChIKey of 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is VDAMSBDTUHUFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-12-18(31-22-24-10-3-11-25-22)7-8-19(15)26-23(29)27(17-5-6-17)14-16-4-9-20(28)21(13-16)30-2/h3-4,7-13,17,28H,5-6,14H2,1-2H3,(H,26,29).
What are the key properties of 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 436.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56576651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).