1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea

C25H22N4O — CID 177386987

IUPAC1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C25H22N4O/c1-18-12-14-21(15-13-18)23-16-22(20-10-6-3-7-11-20)27-24(28-23)29-25(30)26-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H2,26,27,28,29,30)
InChIKeyYLISZGKPRBITIT-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.44
Rot. Bonds5

About 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea

1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea (PubChem CID 177386987) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea
PubChem CID177386987
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C25H22N4O/c1-18-12-14-21(15-13-18)23-16-22(20-10-6-3-7-11-20)27-24(28-23)29-25(30)26-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H2,26,27,28,29,30)
InChIKeyYLISZGKPRBITIT-UHFFFAOYSA-N
XLogP5.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea (CID 177386987) is 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea is Cc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea?
The InChIKey is YLISZGKPRBITIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-18-12-14-21(15-13-18)23-16-22(20-10-6-3-7-11-20)27-24(28-23)29-25(30)26-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea?
1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea has a molecular weight of 394.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea is sourced from PubChem (CID 177386987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).