7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C20H18FN5O3 — CID 46851626

IUPAC7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Nc2ncc(C)c(Nc3cc(F)c4oc(=O)[nH]c4c3)n2)cc1C
InChIInChI=1S/C20H18FN5O3/c1-10-6-12(4-5-16(10)28-3)24-19-22-9-11(2)18(26-19)23-13-7-14(21)17-15(8-13)25-20(27)29-17/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKeyMCYIJIIQGVGPMB-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.16
Rot. Bonds5

About 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46851626) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID46851626
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Nc2ncc(C)c(Nc3cc(F)c4oc(=O)[nH]c4c3)n2)cc1C
InChIInChI=1S/C20H18FN5O3/c1-10-6-12(4-5-16(10)28-3)24-19-22-9-11(2)18(26-19)23-13-7-14(21)17-15(8-13)25-20(27)29-17/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKeyMCYIJIIQGVGPMB-UHFFFAOYSA-N
XLogP4.16
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

Ifidancitinib
CID 46851625
6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 11516699
2-(cyclopropylamino)-9-(3-fluorophenyl)-7-(2-methoxybenzyl)-7H-purin-8(9H)-one
CID 44564926
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-m-tolyl-7H-purin-8(9H)-one
CID 44564927
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
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659498
5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659560
5-[[2-(3,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659585
5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659591

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46851626) is 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1ccc(Nc2ncc(C)c(Nc3cc(F)c4oc(=O)[nH]c4c3)n2)cc1C.
What is the InChIKey of 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is MCYIJIIQGVGPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-10-6-12(4-5-16(10)28-3)24-19-22-9-11(2)18(26-19)23-13-7-14(21)17-15(8-13)25-20(27)29-17/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 395.39 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).