[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid

C17H17F3N6O6 — CID 67047159

IUPAC[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(OC(F)(F)F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C17H17F3N6O6/c18-17(19,20)32-10-1-2-11(24-16(27)28)12(7-10)23-15-21-8-13(26(29)30)14(25-15)22-9-3-5-31-6-4-9/h1-2,7-9,24H,3-6H2,(H,27,28)(H2,21,22,23,25)
InChIKeyVONIXXYQBVGQGA-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.71
Rot. Bonds7

About [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid

[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid (PubChem CID 67047159) has the molecular formula C17H17F3N6O6 and a molecular weight of 458.35 g/mol. Its IUPAC name is [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid
PubChem CID67047159
Molecular FormulaC17H17F3N6O6
Molecular Weight458.35 g/mol
Exact Mass458.12
IUPAC Name[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(OC(F)(F)F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C17H17F3N6O6/c18-17(19,20)32-10-1-2-11(24-16(27)28)12(7-10)23-15-21-8-13(26(29)30)14(25-15)22-9-3-5-31-6-4-9/h1-2,7-9,24H,3-6H2,(H,27,28)(H2,21,22,23,25)
InChIKeyVONIXXYQBVGQGA-UHFFFAOYSA-N
XLogP3.71
TPSA160.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.71
H-Bond Donors ≤ 54
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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Launch Full Analysis

Related Compounds

tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 69192356
tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
CID 66970500
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 135342259
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253410
2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine
CID 66970617
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710

Frequently Asked Questions

What is the IUPAC name of [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid?
The IUPAC name of [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid (CID 67047159) is [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid.
What is the SMILES notation for [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid?
The canonical SMILES for [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid is O=C(O)Nc1ccc(OC(F)(F)F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1.
What is the InChIKey of [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid?
The InChIKey is VONIXXYQBVGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O6/c18-17(19,20)32-10-1-2-11(24-16(27)28)12(7-10)23-15-21-8-13(26(29)30)14(25-15)22-9-3-5-31-6-4-9/h1-2,7-9,24H,3-6H2,(H,27,28)(H2,21,22,23,25).
What are the key properties of [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid?
[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid has a molecular weight of 458.35 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid is sourced from PubChem (CID 67047159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).