5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one

C20H17F2N5O3 — CID 46851111

IUPAC5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
SMILESCOc1c(F)ccc(Nc2ncc(C)c(Nc3cc(C)c4oc(=O)[nH]c4c3)n2)c1F
InChIInChI=1S/C20H17F2N5O3/c1-9-6-11(7-14-16(9)30-20(28)26-14)24-18-10(2)8-23-19(27-18)25-13-5-4-12(21)17(29-3)15(13)22/h4-8H,1-3H3,(H,26,28)(H2,23,24,25,27)
InChIKeyPKMMPIWIRROFNV-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.30
Rot. Bonds5

About 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one

5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 46851111) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
PubChem CID46851111
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
SMILESCOc1c(F)ccc(Nc2ncc(C)c(Nc3cc(C)c4oc(=O)[nH]c4c3)n2)c1F
InChIInChI=1S/C20H17F2N5O3/c1-9-6-11(7-14-16(9)30-20(28)26-14)24-18-10(2)8-23-19(27-18)25-13-5-4-12(21)17(29-3)15(13)22/h4-8H,1-3H3,(H,26,28)(H2,23,24,25,27)
InChIKeyPKMMPIWIRROFNV-UHFFFAOYSA-N
XLogP4.30
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ifidancitinib
CID 46851625
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-(trifluoromethoxy)phenyl)-7H-purin-8(9H)-one
CID 16064570
7-(2,6-difluorobenzyl)-2-(2-(dimethylamino)ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564569
2-(cyclopropylamino)-7-(2-fluoro-6-methoxybenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565032
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(methylamino)-7H-purin-8(9H)-one
CID 44565077
7-(2,6-difluorobenzyl)-2-(ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565078
7-(2,6-difluorobenzyl)-2-(isopropylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565079
7-(2,6-difluorobenzyl)-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565134
2-(cyclopentylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565135
2-(cyclopropylmethylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565136

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one (CID 46851111) is 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one is COc1c(F)ccc(Nc2ncc(C)c(Nc3cc(C)c4oc(=O)[nH]c4c3)n2)c1F.
What is the InChIKey of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is PKMMPIWIRROFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-9-6-11(7-14-16(9)30-20(28)26-14)24-18-10(2)8-23-19(27-18)25-13-5-4-12(21)17(29-3)15(13)22/h4-8H,1-3H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 413.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).