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

C27H26F2N6O — CID 69206719

IUPAC3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2c(F)cccc2F)c2cccc(N(C)C)c2)n1)c1ccccc1
InChIInChI=1S/C27H26F2N6O/c1-18(19-9-5-4-6-10-19)31-26-30-16-15-24(32-26)35(21-12-7-11-20(17-21)34(2)3)27(36)33-25-22(28)13-8-14-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32)
InChIKeyABCHSWBRNQQTEK-UHFFFAOYSA-N
MW488.54 g/mol
LogP6.36
Rot. Bonds7

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

3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (PubChem CID 69206719) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
PubChem CID69206719
Molecular FormulaC27H26F2N6O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2c(F)cccc2F)c2cccc(N(C)C)c2)n1)c1ccccc1
InChIInChI=1S/C27H26F2N6O/c1-18(19-9-5-4-6-10-19)31-26-30-16-15-24(32-26)35(21-12-7-11-20(17-21)34(2)3)27(36)33-25-22(28)13-8-14-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32)
InChIKeyABCHSWBRNQQTEK-UHFFFAOYSA-N
XLogP6.36
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

C-1368
CID 9549303
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-quinolin-5-ylurea
CID 71237040
Urea deriv. 17
CID 5329823
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 49
CID 5330235
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Pyridin-2-Yl-Urea
CID 117967567
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393091
2-N-[2-(4-fluorophenyl)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393092

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (CID 69206719) is 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)Nc2c(F)cccc2F)c2cccc(N(C)C)c2)n1)c1ccccc1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The InChIKey is ABCHSWBRNQQTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O/c1-18(19-9-5-4-6-10-19)31-26-30-16-15-24(32-26)35(21-12-7-11-20(17-21)34(2)3)27(36)33-25-22(28)13-8-14-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32).
What are the key properties of 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea has a molecular weight of 488.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69206719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).