6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one

C24H24F3N7O2 — CID 59405638

IUPAC6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)NC(=O)CO5)n3)c2)CC1
InChIInChI=1S/C24H24F3N7O2/c1-33-7-9-34(10-8-33)17-4-2-3-15(11-17)30-23-28-13-18(24(25,26)27)22(32-23)29-16-5-6-20-19(12-16)31-21(35)14-36-20/h2-6,11-13H,7-10,14H2,1H3,(H,31,35)(H2,28,29,30,32)
InChIKeyDSEFCYYBSIHWIH-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.07
Rot. Bonds5

About 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one

6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 59405638) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID59405638
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)NC(=O)CO5)n3)c2)CC1
InChIInChI=1S/C24H24F3N7O2/c1-33-7-9-34(10-8-33)17-4-2-3-15(11-17)30-23-28-13-18(24(25,26)27)22(32-23)29-16-5-6-20-19(12-16)31-21(35)14-36-20/h2-6,11-13H,7-10,14H2,1H3,(H,31,35)(H2,28,29,30,32)
InChIKeyDSEFCYYBSIHWIH-UHFFFAOYSA-N
XLogP4.07
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686
4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59405748
N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 134224388
6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 46239757
3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 69061379
6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905956
6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 59405710
4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one
CID 59405670
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 162106731
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11582496
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (CID 59405638) is 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is CN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)NC(=O)CO5)n3)c2)CC1.
What is the InChIKey of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is DSEFCYYBSIHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-33-7-9-34(10-8-33)17-4-2-3-15(11-17)30-23-28-13-18(24(25,26)27)22(32-23)29-16-5-6-20-19(12-16)31-21(35)14-36-20/h2-6,11-13H,7-10,14H2,1H3,(H,31,35)(H2,28,29,30,32).
What are the key properties of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 499.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59405638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).