1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea

C16H12ClN5O — CID 1488502

IUPAC1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C16H12ClN5O/c17-12-4-1-5-13(9-12)20-16(23)22-14-6-8-19-15(21-14)11-3-2-7-18-10-11/h1-10H,(H2,19,20,21,22,23)
InChIKeyGTZVHFRMLFQDFR-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.84
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea

1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea (PubChem CID 1488502) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea
PubChem CID1488502
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C16H12ClN5O/c17-12-4-1-5-13(9-12)20-16(23)22-14-6-8-19-15(21-14)11-3-2-7-18-10-11/h1-10H,(H2,19,20,21,22,23)
InChIKeyGTZVHFRMLFQDFR-UHFFFAOYSA-N
XLogP3.84
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea (CID 1488502) is 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea is O=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
The InChIKey is GTZVHFRMLFQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c17-12-4-1-5-13(9-12)20-16(23)22-14-6-8-19-15(21-14)11-3-2-7-18-10-11/h1-10H,(H2,19,20,21,22,23).
What are the key properties of 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea?
1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea has a molecular weight of 325.76 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 1488502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).