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

C19H16FN5O2 — CID 46851280

IUPAC5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1
InChIInChI=1S/C19H16FN5O2/c1-10-3-5-14(13(20)7-10)23-18-21-9-11(2)17(25-18)22-12-4-6-16-15(8-12)24-19(26)27-16/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25)
InChIKeyBBWCSWNSLWIDTL-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.15
Rot. Bonds4

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

5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46851280) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID46851280
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1
InChIInChI=1S/C19H16FN5O2/c1-10-3-5-14(13(20)7-10)23-18-21-9-11(2)17(25-18)22-12-4-6-16-15(8-12)24-19(26)27-16/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25)
InChIKeyBBWCSWNSLWIDTL-UHFFFAOYSA-N
XLogP4.15
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Ifidancitinib
CID 46851625
6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 11516699
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
N4-(benzoxazolin-2-on-5-yl)-N2-[2-(4-methylpiperazin-1-yl)pyridin-5-yl]-5-methylpyrimidine-2,4-diamine
CID 66659601
5-[[2-(3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659646

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46851280) is 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1.
What is the InChIKey of 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is BBWCSWNSLWIDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-10-3-5-14(13(20)7-10)23-18-21-9-11(2)17(25-18)22-12-4-6-16-15(8-12)24-19(26)27-16/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 365.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).