1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea

C28H30N6O — CID 69208100

IUPAC1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCc1ccc(NC(=O)N(c2cccc(N(C)C)c2)c2ccnc(NC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C28H30N6O/c1-20-13-15-23(16-14-20)31-28(35)34(25-12-8-11-24(19-25)33(3)4)26-17-18-29-27(32-26)30-21(2)22-9-6-5-7-10-22/h5-19,21H,1-4H3,(H,31,35)(H,29,30,32)
InChIKeySKIMHKHMOYVSEK-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.39
Rot. Bonds7

About 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea

1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (PubChem CID 69208100) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
PubChem CID69208100
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCc1ccc(NC(=O)N(c2cccc(N(C)C)c2)c2ccnc(NC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C28H30N6O/c1-20-13-15-23(16-14-20)31-28(35)34(25-12-8-11-24(19-25)33(3)4)26-17-18-29-27(32-26)30-21(2)22-9-6-5-7-10-22/h5-19,21H,1-4H3,(H,31,35)(H,29,30,32)
InChIKeySKIMHKHMOYVSEK-UHFFFAOYSA-N
XLogP6.39
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (CID 69208100) is 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is Cc1ccc(NC(=O)N(c2cccc(N(C)C)c2)c2ccnc(NC(C)c3ccccc3)n2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The InChIKey is SKIMHKHMOYVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-20-13-15-23(16-14-20)31-28(35)34(25-12-8-11-24(19-25)33(3)4)26-17-18-29-27(32-26)30-21(2)22-9-6-5-7-10-22/h5-19,21H,1-4H3,(H,31,35)(H,29,30,32).
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea has a molecular weight of 466.59 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69208100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).