1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea

C21H20ClN5O2S — CID 2359654

IUPAC1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C21H20ClN5O2S/c1-13-10-14(2)24-21(23-13)30-12-15-6-8-16(9-7-15)19(28)26-27-20(29)25-18-5-3-4-17(22)11-18/h3-11H,12H2,1-2H3,(H,26,28)(H2,25,27,29)
InChIKeyIUERWYKSFJTGHQ-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea

1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea (PubChem CID 2359654) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea
PubChem CID2359654
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C21H20ClN5O2S/c1-13-10-14(2)24-21(23-13)30-12-15-6-8-16(9-7-15)19(28)26-27-20(29)25-18-5-3-4-17(22)11-18/h3-11H,12H2,1-2H3,(H,26,28)(H2,25,27,29)
InChIKeyIUERWYKSFJTGHQ-UHFFFAOYSA-N
XLogP4.51
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea (CID 2359654) is 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)Nc3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea?
The InChIKey is IUERWYKSFJTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-13-10-14(2)24-21(23-13)30-12-15-6-8-16(9-7-15)19(28)26-27-20(29)25-18-5-3-4-17(22)11-18/h3-11H,12H2,1-2H3,(H,26,28)(H2,25,27,29).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea?
1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea has a molecular weight of 441.94 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]urea is sourced from PubChem (CID 2359654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).