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

C27H28N6O — CID 69208104

IUPAC1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccccc2)c2ccc(N(C)C)cc2)n1)c1ccccc1
InChIInChI=1S/C27H28N6O/c1-20(21-10-6-4-7-11-21)29-26-28-19-18-25(31-26)33(24-16-14-23(15-17-24)32(2)3)27(34)30-22-12-8-5-9-13-22/h4-20H,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyQIPFOMOMXCSYLI-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.09
Rot. Bonds7

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

1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (PubChem CID 69208104) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
PubChem CID69208104
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccccc2)c2ccc(N(C)C)cc2)n1)c1ccccc1
InChIInChI=1S/C27H28N6O/c1-20(21-10-6-4-7-11-21)29-26-28-19-18-25(31-26)33(24-16-14-23(15-17-24)32(2)3)27(34)30-22-12-8-5-9-13-22/h4-20H,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyQIPFOMOMXCSYLI-UHFFFAOYSA-N
XLogP6.09
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100
1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211155
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-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69212332
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-(4-methylphenyl)-1-phenylurea
CID 69206727
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69209910
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (CID 69208104) is 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)Nc2ccccc2)c2ccc(N(C)C)cc2)n1)c1ccccc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The InChIKey is QIPFOMOMXCSYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-20(21-10-6-4-7-11-21)29-26-28-19-18-25(31-26)33(24-16-14-23(15-17-24)32(2)3)27(34)30-22-12-8-5-9-13-22/h4-20H,1-3H3,(H,30,34)(H,28,29,31).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea has a molecular weight of 452.56 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).