6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C21H18F3N5O2 — CID 118905646

IUPAC6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2/c1-31-15-4-2-3-13(10-15)26-19-16(21(22,23)24)11-25-20(29-19)27-14-6-7-17-12(9-14)5-8-18(30)28-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,28,30)(H2,25,26,27,29)
InChIKeyMRWIRUCMWXYTDA-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.88
Rot. Bonds5

About 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905646) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905646
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2/c1-31-15-4-2-3-13(10-15)26-19-16(21(22,23)24)11-25-20(29-19)27-14-6-7-17-12(9-14)5-8-18(30)28-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,28,30)(H2,25,26,27,29)
InChIKeyMRWIRUCMWXYTDA-UHFFFAOYSA-N
XLogP4.88
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

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Vs-4718
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Dclk1-IN-1
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3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
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CID 44224096
4-(5-Methoxy-2-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
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N4-(quinolin-3-yl)-N2-(3-(trifluoromethoxy)phenyl)pyrimidine-2,4-diamine
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CID 46843626
N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 49820424

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118905646) is 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MRWIRUCMWXYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-31-15-4-2-3-13(10-15)26-19-16(21(22,23)24)11-25-20(29-19)27-14-6-7-17-12(9-14)5-8-18(30)28-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,28,30)(H2,25,26,27,29).
What are the key properties of 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 429.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).