3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea

C27H26Cl2N6O — CID 69210207

IUPAC3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2c(Cl)cccc2Cl)c2ccc(N(C)C)cc2)n1)c1ccccc1
InChIInChI=1S/C27H26Cl2N6O/c1-18(19-8-5-4-6-9-19)31-26-30-17-16-24(32-26)35(21-14-12-20(13-15-21)34(2)3)27(36)33-25-22(28)10-7-11-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32)
InChIKeyBNFFLHPCEXPUAA-UHFFFAOYSA-N
MW521.45 g/mol
LogP7.39
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea

3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (PubChem CID 69210207) has the molecular formula C27H26Cl2N6O and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
PubChem CID69210207
Molecular FormulaC27H26Cl2N6O
Molecular Weight521.45 g/mol
Exact Mass520.15
IUPAC Name3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2c(Cl)cccc2Cl)c2ccc(N(C)C)cc2)n1)c1ccccc1
InChIInChI=1S/C27H26Cl2N6O/c1-18(19-8-5-4-6-9-19)31-26-30-17-16-24(32-26)35(21-14-12-20(13-15-21)34(2)3)27(36)33-25-22(28)10-7-11-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32)
InChIKeyBNFFLHPCEXPUAA-UHFFFAOYSA-N
XLogP7.39
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 57.39
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (CID 69210207) is 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)Nc2c(Cl)cccc2Cl)c2ccc(N(C)C)cc2)n1)c1ccccc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The InChIKey is BNFFLHPCEXPUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O/c1-18(19-8-5-4-6-9-19)31-26-30-17-16-24(32-26)35(21-14-12-20(13-15-21)34(2)3)27(36)33-25-22(28)10-7-11-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32).
What are the key properties of 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea has a molecular weight of 521.45 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69210207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).