6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one

C16H12F3N5O4 — CID 136539746

IUPAC6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2ccnc(OCC(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H12F3N5O4/c17-16(18,19)8-28-13-5-9(3-4-20-13)7-21-15-22-12-2-1-10(24(26)27)6-11(12)14(25)23-15/h1-6H,7-8H2,(H2,21,22,23,25)
InChIKeyRCDMSZJAMZEVTR-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.78
Rot. Bonds6

About 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one

6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one (PubChem CID 136539746) has the molecular formula C16H12F3N5O4 and a molecular weight of 395.30 g/mol. Its IUPAC name is 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one
PubChem CID136539746
Molecular FormulaC16H12F3N5O4
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC Name6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2ccnc(OCC(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H12F3N5O4/c17-16(18,19)8-28-13-5-9(3-4-20-13)7-21-15-22-12-2-1-10(24(26)27)6-11(12)14(25)23-15/h1-6H,7-8H2,(H2,21,22,23,25)
InChIKeyRCDMSZJAMZEVTR-UHFFFAOYSA-N
XLogP2.78
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
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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Related Compounds

2-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 137272351
2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137048480
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one
CID 158744386
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
CID 137316824
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530
6-amino-2-(2,2,3,3-tetrafluoropropylamino)-3H-quinazolin-4-one
CID 136819382

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one (CID 136539746) is 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCc2ccnc(OCC(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one?
The InChIKey is RCDMSZJAMZEVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O4/c17-16(18,19)8-28-13-5-9(3-4-20-13)7-21-15-22-12-2-1-10(24(26)27)6-11(12)14(25)23-15/h1-6H,7-8H2,(H2,21,22,23,25).
What are the key properties of 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one?
6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one has a molecular weight of 395.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 136539746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).