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

C21H22F2N6O2 — CID 122324189

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCNc1cc(Nc2ccc(NC(=O)Nc3cccc(OC(F)F)c3)cc2)nc(C)n1
InChIInChI=1S/C21H22F2N6O2/c1-3-24-18-12-19(26-13(2)25-18)27-14-7-9-15(10-8-14)28-21(30)29-16-5-4-6-17(11-16)31-20(22)23/h4-12,20H,3H2,1-2H3,(H2,28,29,30)(H2,24,25,26,27)
InChIKeyUFCWAVHPDXNBPG-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.21
Rot. Bonds8

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

1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122324189) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID122324189
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCNc1cc(Nc2ccc(NC(=O)Nc3cccc(OC(F)F)c3)cc2)nc(C)n1
InChIInChI=1S/C21H22F2N6O2/c1-3-24-18-12-19(26-13(2)25-18)27-14-7-9-15(10-8-14)28-21(30)29-16-5-4-6-17(11-16)31-20(22)23/h4-12,20H,3H2,1-2H3,(H2,28,29,30)(H2,24,25,26,27)
InChIKeyUFCWAVHPDXNBPG-UHFFFAOYSA-N
XLogP5.21
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-phenoxypropanamide
CID 122324085
1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324139
1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122294586
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 122324032
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50748093
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]butanamide
CID 122324029
1-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50753143
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(2-fluorophenyl)acetamide
CID 122324278
6-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyridine-2,6-diamine
CID 80753539
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (CID 122324189) is 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is CCNc1cc(Nc2ccc(NC(=O)Nc3cccc(OC(F)F)c3)cc2)nc(C)n1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is UFCWAVHPDXNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-3-24-18-12-19(26-13(2)25-18)27-14-7-9-15(10-8-14)28-21(30)29-16-5-4-6-17(11-16)31-20(22)23/h4-12,20H,3H2,1-2H3,(H2,28,29,30)(H2,24,25,26,27).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 428.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122324189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).