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

C17H14ClN5O — CID 2824422

IUPAC1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1nccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C17H14ClN5O/c18-12-2-1-3-14(10-12)22-17(24)21-13-6-4-11(5-7-13)15-8-9-20-16(19)23-15/h1-10H,(H2,19,20,23)(H2,21,22,24)
InChIKeyXEPONOORCIXARG-UHFFFAOYSA-N
MW339.79 g/mol
LogP4.02
Rot. Bonds3

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

1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 2824422) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea
PubChem CID2824422
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1nccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C17H14ClN5O/c18-12-2-1-3-14(10-12)22-17(24)21-13-6-4-11(5-7-13)15-8-9-20-16(19)23-15/h1-10H,(H2,19,20,23)(H2,21,22,24)
InChIKeyXEPONOORCIXARG-UHFFFAOYSA-N
XLogP4.02
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea (CID 2824422) is 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea is Nc1nccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is XEPONOORCIXARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-12-2-1-3-14(10-12)22-17(24)21-13-6-4-11(5-7-13)15-8-9-20-16(19)23-15/h1-10H,(H2,19,20,23)(H2,21,22,24).
What are the key properties of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea?
1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 339.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 2824422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).