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

C21H16F3N5O3 — CID 118905956

IUPAC6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OCO5)n3)ccc2N1
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)14-9-25-20(27-12-2-4-15-11(7-12)1-6-18(30)28-15)29-19(14)26-13-3-5-16-17(8-13)32-10-31-16/h2-5,7-9H,1,6,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyOAEGRXSOEJLRPD-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.60
Rot. Bonds4

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

6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905956) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905956
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OCO5)n3)ccc2N1
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)14-9-25-20(27-12-2-4-15-11(7-12)1-6-18(30)28-15)29-19(14)26-13-3-5-16-17(8-13)32-10-31-16/h2-5,7-9H,1,6,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyOAEGRXSOEJLRPD-UHFFFAOYSA-N
XLogP4.60
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 160708060
6-[[4-(1H-1,2,4-triazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905975
6-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118906125
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908174
5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 142685603
N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide
CID 145025590
2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145025616
5-[[4-(oxolan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68532176
2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 11697374
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405638
5-[[4-[2-(2-hydroxyphenyl)ethylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 90867504

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118905956) is 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OCO5)n3)ccc2N1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OAEGRXSOEJLRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c22-21(23,24)14-9-25-20(27-12-2-4-15-11(7-12)1-6-18(30)28-15)29-19(14)26-13-3-5-16-17(8-13)32-10-31-16/h2-5,7-9H,1,6,10H2,(H,28,30)(H2,25,26,27,29).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 443.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).