1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one

C21H21F3N6O4 — CID 142478415

IUPAC1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one
SMILESCC(Nc1cc(=O)n(C)c2ccc([N+](=O)[O-])cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1
InChIInChI=1S/C21H21F3N6O4/c1-12(20-25-9-14(10-26-20)29-5-6-34-18(11-29)21(22,23)24)27-16-8-19(31)28(2)17-4-3-13(30(32)33)7-15(16)17/h3-4,7-10,12,18,27H,5-6,11H2,1-2H3
InChIKeyZEJTYMOUDNPRSE-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.18
Rot. Bonds5

About 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one

1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one (PubChem CID 142478415) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one
PubChem CID142478415
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one
SMILESCC(Nc1cc(=O)n(C)c2ccc([N+](=O)[O-])cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1
InChIInChI=1S/C21H21F3N6O4/c1-12(20-25-9-14(10-26-20)29-5-6-34-18(11-29)21(22,23)24)27-16-8-19(31)28(2)17-4-3-13(30(32)33)7-15(16)17/h3-4,7-10,12,18,27H,5-6,11H2,1-2H3
InChIKeyZEJTYMOUDNPRSE-UHFFFAOYSA-N
XLogP3.18
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Morpholin-4-ylphenyl)amino]-4-[(2-nitrobenzyl)amino]pyrimidine-5-carboxamide
CID 44561582
US11161839, Example 10d
CID 135386664
US11161839, Example 17a
CID 135386592
US11161839, Example 17d
CID 142478207
5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 172465440
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]acetamide
CID 49842311
1-[4-[5-(Difluoromethyl)pyridin-2-yl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 49842430
4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]morpholine-2-carboxamide
CID 57798794
4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]morpholine-2-carboxamide
CID 57798889
1-[5-(Morpholin-4-ylcarbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-6-nitro-1,2,3,4-tetrahydroquinoline
CID 58168784
3-[4-(5-Methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58576307

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one?
The IUPAC name of 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one (CID 142478415) is 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one.
What is the SMILES notation for 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one?
The canonical SMILES for 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one is CC(Nc1cc(=O)n(C)c2ccc([N+](=O)[O-])cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1.
What is the InChIKey of 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one?
The InChIKey is ZEJTYMOUDNPRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-12(20-25-9-14(10-26-20)29-5-6-34-18(11-29)21(22,23)24)27-16-8-19(31)28(2)17-4-3-13(30(32)33)7-15(16)17/h3-4,7-10,12,18,27H,5-6,11H2,1-2H3.
What are the key properties of 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one?
1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one has a molecular weight of 478.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one is sourced from PubChem (CID 142478415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).