1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C23H27N5O2S — CID 56554771

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCOc1ccc(C(CNC(=O)Nc2ccc(Sc3ncccn3)cc2C)N(C)C)cc1
InChIInChI=1S/C23H27N5O2S/c1-16-14-19(31-23-24-12-5-13-25-23)10-11-20(16)27-22(29)26-15-21(28(2)3)17-6-8-18(30-4)9-7-17/h5-14,21H,15H2,1-4H3,(H2,26,27,29)
InChIKeyUTUALRYPLNLSMC-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.37
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554771) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554771
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCOc1ccc(C(CNC(=O)Nc2ccc(Sc3ncccn3)cc2C)N(C)C)cc1
InChIInChI=1S/C23H27N5O2S/c1-16-14-19(31-23-24-12-5-13-25-23)10-11-20(16)27-22(29)26-15-21(28(2)3)17-6-8-18(30-4)9-7-17/h5-14,21H,15H2,1-4H3,(H2,26,27,29)
InChIKeyUTUALRYPLNLSMC-UHFFFAOYSA-N
XLogP4.37
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenoxy-3-pyridinyl)urea
CID 51953485
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554801
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168501
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-iodophenyl)urea
CID 55697090
1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3-methyl-4-pyridinyl)urea
CID 124569034
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 94024716
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554681
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94174620
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554771) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is COc1ccc(C(CNC(=O)Nc2ccc(Sc3ncccn3)cc2C)N(C)C)cc1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is UTUALRYPLNLSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-14-19(31-23-24-12-5-13-25-23)10-11-20(16)27-22(29)26-15-21(28(2)3)17-6-8-18(30-4)9-7-17/h5-14,21H,15H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 437.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).