morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C19H18F3N5O4 — CID 58168784

IUPACmorpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CCCc3cc([N+](=O)[O-])ccc32)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)16-14(17(28)25-6-8-31-9-7-25)11-23-18(24-16)26-5-1-2-12-10-13(27(29)30)3-4-15(12)26/h3-4,10-11H,1-2,5-9H2
InChIKeySWAFJMSAZIVQOI-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.96
Rot. Bonds3

About morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone

morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58168784) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID58168784
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Namemorpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CCCc3cc([N+](=O)[O-])ccc32)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)16-14(17(28)25-6-8-31-9-7-25)11-23-18(24-16)26-5-1-2-12-10-13(27(29)30)3-4-15(12)26/h3-4,10-11H,1-2,5-9H2
InChIKeySWAFJMSAZIVQOI-UHFFFAOYSA-N
XLogP2.96
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58168784) is morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(N2CCCc3cc([N+](=O)[O-])ccc32)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is SWAFJMSAZIVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c20-19(21,22)16-14(17(28)25-6-8-31-9-7-25)11-23-18(24-16)26-5-1-2-12-10-13(27(29)30)3-4-15(12)26/h3-4,10-11H,1-2,5-9H2.
What are the key properties of morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 437.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).