1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea

C25H22F2N6O — CID 122297642

IUPAC1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H22F2N6O/c1-15-3-5-17(6-4-15)30-23-14-24(29-16(2)28-23)31-18-7-9-19(10-8-18)32-25(34)33-20-11-12-21(26)22(27)13-20/h3-14H,1-2H3,(H2,32,33,34)(H2,28,29,30,31)
InChIKeyUNXAGCGNQJFQCC-UHFFFAOYSA-N
MW460.49 g/mol
LogP6.50
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea

1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122297642) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122297642
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H22F2N6O/c1-15-3-5-17(6-4-15)30-23-14-24(29-16(2)28-23)31-18-7-9-19(10-8-18)32-25(34)33-20-11-12-21(26)22(27)13-20/h3-14H,1-2H3,(H2,32,33,34)(H2,28,29,30,31)
InChIKeyUNXAGCGNQJFQCC-UHFFFAOYSA-N
XLogP6.50
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122297586
1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea
CID 122297869
4-N-(3,4-difluorophenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80762879
3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316726
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122297795
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324139
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 122297642) is 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3)nc(C)n2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is UNXAGCGNQJFQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-15-3-5-17(6-4-15)30-23-14-24(29-16(2)28-23)31-18-7-9-19(10-8-18)32-25(34)33-20-11-12-21(26)22(27)13-20/h3-14H,1-2H3,(H2,32,33,34)(H2,28,29,30,31).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 460.49 g/mol, XLogP of 6.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122297642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).