1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

C20H20F2N6O — CID 122324139

IUPAC1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCNc1cc(Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)nc(C)n1
InChIInChI=1S/C20H20F2N6O/c1-3-23-18-11-19(25-12(2)24-18)26-14-5-7-15(8-6-14)27-20(29)28-17-9-4-13(21)10-16(17)22/h4-11H,3H2,1-2H3,(H2,27,28,29)(H2,23,24,25,26)
InChIKeyXTBNDILVKZGKKY-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.88
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122324139) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID122324139
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCNc1cc(Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)nc(C)n1
InChIInChI=1S/C20H20F2N6O/c1-3-23-18-11-19(25-12(2)24-18)26-14-5-7-15(8-6-14)27-20(29)28-17-9-4-13(21)10-16(17)22/h4-11H,3H2,1-2H3,(H2,27,28,29)(H2,23,24,25,26)
InChIKeyXTBNDILVKZGKKY-UHFFFAOYSA-N
XLogP4.88
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122324349
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(2-fluorophenyl)acetamide
CID 122324278
1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324189
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 122324032
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]butanamide
CID 122324029
2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122297586
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 80825643
4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122324436
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 122324380
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (CID 122324139) is 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is CCNc1cc(Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)nc(C)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is XTBNDILVKZGKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-3-23-18-11-19(25-12(2)24-18)26-14-5-7-15(8-6-14)27-20(29)28-17-9-4-13(21)10-16(17)22/h4-11H,3H2,1-2H3,(H2,27,28,29)(H2,23,24,25,26).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 398.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122324139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).