5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C7H7F3N4O2 — CID 63227033

IUPAC5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCC(F)(F)F)nc1
InChIInChI=1S/C7H7F3N4O2/c8-7(9,10)1-2-11-6-12-3-5(4-13-6)14(15)16/h3-4H,1-2H2,(H,11,12,13)
InChIKeyKGNDFOGXIRXTKA-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.75
Rot. Bonds4

About 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine

5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 63227033) has the molecular formula C7H7F3N4O2 and a molecular weight of 236.15 g/mol. Its IUPAC name is 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID63227033
Molecular FormulaC7H7F3N4O2
Molecular Weight236.15 g/mol
Exact Mass236.05
IUPAC Name5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCC(F)(F)F)nc1
InChIInChI=1S/C7H7F3N4O2/c8-7(9,10)1-2-11-6-12-3-5(4-13-6)14(15)16/h3-4H,1-2H2,(H,11,12,13)
InChIKeyKGNDFOGXIRXTKA-UHFFFAOYSA-N
XLogP1.75
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110
4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
CID 133495840
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
CID 104844015

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 63227033) is 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCCC(F)(F)F)nc1.
What is the InChIKey of 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is KGNDFOGXIRXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O2/c8-7(9,10)1-2-11-6-12-3-5(4-13-6)14(15)16/h3-4H,1-2H2,(H,11,12,13).
What are the key properties of 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 236.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 63227033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).