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

C20H18FN5O3 — CID 66660010

IUPAC5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIInChI=1S/C20H18FN5O3/c1-11-10-22-19(24-14-5-12(9-21)6-15(7-14)28-2)26-18(11)23-13-3-4-17-16(8-13)25-20(27)29-17/h3-8,10H,9H2,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyPUWKGIFUJCSXAR-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.18
Rot. Bonds6

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

5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66660010) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66660010
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIInChI=1S/C20H18FN5O3/c1-11-10-22-19(24-14-5-12(9-21)6-15(7-14)28-2)26-18(11)23-13-3-4-17-16(8-13)25-20(27)29-17/h3-8,10H,9H2,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyPUWKGIFUJCSXAR-UHFFFAOYSA-N
XLogP4.18
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

Ifidancitinib
CID 46851625
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CID 16064250
7-(2,6-difluorobenzyl)-2-(2-(dimethylamino)ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564569
2-(cyclopropylamino)-7-(2-fluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564980
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
5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851624
5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46853199
2(3H)-Benzoxazolone, 5-[[5-methyl-2-[(3,4,5-trimethylphenyl)amino]-4-pyrimidinyl]amino]-
CID 58071391
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659170

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66660010) is 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1.
What is the InChIKey of 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is PUWKGIFUJCSXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-11-10-22-19(24-14-5-12(9-21)6-15(7-14)28-2)26-18(11)23-13-3-4-17-16(8-13)25-20(27)29-17/h3-8,10H,9H2,1-2H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 395.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66660010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).