5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C15H14F3N5O2 — CID 23489205

IUPAC5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1N1CCCC1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)10-4-3-5-11(8-10)21-13-12(23(24)25)14(20-9-19-13)22-6-1-2-7-22/h3-5,8-9H,1-2,6-7H2,(H,19,20,21)
InChIKeyQGERTPCJTWJYDY-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.75
Rot. Bonds4

About 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 23489205) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID23489205
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1N1CCCC1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)10-4-3-5-11(8-10)21-13-12(23(24)25)14(20-9-19-13)22-6-1-2-7-22/h3-5,8-9H,1-2,6-7H2,(H,19,20,21)
InChIKeyQGERTPCJTWJYDY-UHFFFAOYSA-N
XLogP3.75
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532452
N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine
CID 58216486
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 23489205) is 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1N1CCCC1.
What is the InChIKey of 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is QGERTPCJTWJYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c16-15(17,18)10-4-3-5-11(8-10)21-13-12(23(24)25)14(20-9-19-13)22-6-1-2-7-22/h3-5,8-9H,1-2,6-7H2,(H,19,20,21).
What are the key properties of 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 353.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 23489205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).