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

C22H24F2N6O3 — CID 122294586

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cccc(OC(F)F)c3)n2)cc1
InChIInChI=1S/C22H24F2N6O3/c1-14-12-19(28-15-6-8-17(32-2)9-7-15)30-21(27-14)25-10-11-26-22(31)29-16-4-3-5-18(13-16)33-20(23)24/h3-9,12-13,20H,10-11H2,1-2H3,(H2,26,29,31)(H2,25,27,28,30)
InChIKeyVBTXSPRFUNGTQI-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.37
Rot. Bonds10

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

1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea (PubChem CID 122294586) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
PubChem CID122294586
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cccc(OC(F)F)c3)n2)cc1
InChIInChI=1S/C22H24F2N6O3/c1-14-12-19(28-15-6-8-17(32-2)9-7-15)30-21(27-14)25-10-11-26-22(31)29-16-4-3-5-18(13-16)33-20(23)24/h3-9,12-13,20H,10-11H2,1-2H3,(H2,26,29,31)(H2,25,27,28,30)
InChIKeyVBTXSPRFUNGTQI-UHFFFAOYSA-N
XLogP4.37
TPSA109.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122324911
1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324189
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea (CID 122294586) is 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea is COc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cccc(OC(F)F)c3)n2)cc1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
The InChIKey is VBTXSPRFUNGTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-14-12-19(28-15-6-8-17(32-2)9-7-15)30-21(27-14)25-10-11-26-22(31)29-16-4-3-5-18(13-16)33-20(23)24/h3-9,12-13,20H,10-11H2,1-2H3,(H2,26,29,31)(H2,25,27,28,30).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea has a molecular weight of 458.47 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 122294586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).