1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C22H24N4O2S — CID 56554681

IUPAC1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCCOCc1ccccc1CNC(=O)Nc1ccc(Sc2ncccn2)cc1C
InChIInChI=1S/C22H24N4O2S/c1-3-28-15-18-8-5-4-7-17(18)14-25-21(27)26-20-10-9-19(13-16(20)2)29-22-23-11-6-12-24-22/h4-13H,3,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyDTIKKJUCBCMBHZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.79
Rot. Bonds8

About 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554681) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554681
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCCOCc1ccccc1CNC(=O)Nc1ccc(Sc2ncccn2)cc1C
InChIInChI=1S/C22H24N4O2S/c1-3-28-15-18-8-5-4-7-17(18)14-25-21(27)26-20-10-9-19(13-16(20)2)29-22-23-11-6-12-24-22/h4-13H,3,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyDTIKKJUCBCMBHZ-UHFFFAOYSA-N
XLogP4.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554771
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554864
4-amino-3-methoxy-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)butanamide
CID 120591213
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554801
(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
CID 52532467
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554744
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
1-(4-ethoxy-2-methylphenyl)-3-[(3-ethyl-4-pyridinyl)methyl]urea
CID 75449082
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 78874659
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 52528425

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554681) is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is CCOCc1ccccc1CNC(=O)Nc1ccc(Sc2ncccn2)cc1C.
What is the InChIKey of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is DTIKKJUCBCMBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-28-15-18-8-5-4-7-17(18)14-25-21(27)26-20-10-9-19(13-16(20)2)29-22-23-11-6-12-24-22/h4-13H,3,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 408.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).