1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea

C28H30N6O — CID 69211155

IUPAC1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
SMILESCc1cccc(NC(=O)N(c2cccc(N(C)C)c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C28H30N6O/c1-20-10-8-13-23(18-20)31-28(35)34(25-15-9-14-24(19-25)33(3)4)26-16-17-29-27(32-26)30-21(2)22-11-6-5-7-12-22/h5-19,21H,1-4H3,(H,31,35)(H,29,30,32)/t21-/m0/s1
InChIKeyIVRIUEBWFLZIJF-NRFANRHFSA-N
MW466.59 g/mol
LogP6.39
Rot. Bonds7

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

1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea (PubChem CID 69211155) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
PubChem CID69211155
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
SMILESCc1cccc(NC(=O)N(c2cccc(N(C)C)c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C28H30N6O/c1-20-10-8-13-23(18-20)31-28(35)34(25-15-9-14-24(19-25)33(3)4)26-16-17-29-27(32-26)30-21(2)22-11-6-5-7-12-22/h5-19,21H,1-4H3,(H,31,35)(H,29,30,32)/t21-/m0/s1
InChIKeyIVRIUEBWFLZIJF-NRFANRHFSA-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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Related Compounds

1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100
1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208104
3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211560
3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69206719
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69206748
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69209910
1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69211309
3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69210207
1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69212332
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
CID 11560490

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea (CID 69211155) is 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea is Cc1cccc(NC(=O)N(c2cccc(N(C)C)c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?
The InChIKey is IVRIUEBWFLZIJF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N6O/c1-20-10-8-13-23(18-20)31-28(35)34(25-15-9-14-24(19-25)33(3)4)26-16-17-29-27(32-26)30-21(2)22-11-6-5-7-12-22/h5-19,21H,1-4H3,(H,31,35)(H,29,30,32)/t21-/m0/s1.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?
1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]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-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69211155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).