1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

C18H15ClN4O — CID 2819603

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C18H15ClN4O/c1-12-20-10-9-17(21-12)13-3-2-4-16(11-13)23-18(24)22-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,22,23,24)
InChIKeyMHGKQRJCERMRFU-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.75
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (PubChem CID 2819603) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
PubChem CID2819603
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C18H15ClN4O/c1-12-20-10-9-17(21-12)13-3-2-4-16(11-13)23-18(24)22-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,22,23,24)
InChIKeyMHGKQRJCERMRFU-UHFFFAOYSA-N
XLogP4.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (CID 2819603) is 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is Cc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The InChIKey is MHGKQRJCERMRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-12-20-10-9-17(21-12)13-3-2-4-16(11-13)23-18(24)22-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,22,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea has a molecular weight of 338.80 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 2819603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).