1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea

C16H19ClN4O3 — CID 122304312

IUPAC1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea
SMILESCCOc1ncc(NC(=O)Nc2ccc(C)c(Cl)c2)c(OCC)n1
InChIInChI=1S/C16H19ClN4O3/c1-4-23-14-13(9-18-16(21-14)24-5-2)20-15(22)19-11-7-6-10(3)12(17)8-11/h6-9H,4-5H2,1-3H3,(H2,19,20,22)
InChIKeyXRBVZJFHYKJCRN-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.88
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea

1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea (PubChem CID 122304312) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea
PubChem CID122304312
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea
SMILESCCOc1ncc(NC(=O)Nc2ccc(C)c(Cl)c2)c(OCC)n1
InChIInChI=1S/C16H19ClN4O3/c1-4-23-14-13(9-18-16(21-14)24-5-2)20-15(22)19-11-7-6-10(3)12(17)8-11/h6-9H,4-5H2,1-3H3,(H2,19,20,22)
InChIKeyXRBVZJFHYKJCRN-UHFFFAOYSA-N
XLogP3.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-diethoxypyrimidin-5-yl)-3-(3-fluoro-4-methylphenyl)urea
CID 122304334
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
1-(3-chloro-4-methylphenyl)-3-[2-(2-ethoxyphenyl)ethyl]urea
CID 5221281
1-(4-bromo-2-ethylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 81288618
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-[4-(ethylsulfonylamino)phenyl]urea
CID 55910837
4-[(3-chloro-4-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651885
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
N-(2,4-diethoxypyrimidin-5-yl)furan-2-carboxamide
CID 71807610
N-(2,4-diethoxypyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 122304461
N-(2,4-diethoxypyrimidin-5-yl)-4-(dimethylamino)benzamide
CID 122304435

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea (CID 122304312) is 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea is CCOc1ncc(NC(=O)Nc2ccc(C)c(Cl)c2)c(OCC)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea?
The InChIKey is XRBVZJFHYKJCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-4-23-14-13(9-18-16(21-14)24-5-2)20-15(22)19-11-7-6-10(3)12(17)8-11/h6-9H,4-5H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea?
1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea has a molecular weight of 350.81 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(2,4-diethoxypyrimidin-5-yl)urea is sourced from PubChem (CID 122304312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).