4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide

C19H24F3N7O — CID 137283678

IUPAC4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide
SMILESCC(Nc1nc(/C(N)=N/O)nc(N)c1NCc1ccc(C(F)(F)F)cc1)C1CCC1
InChIInChI=1S/C19H24F3N7O/c1-10(12-3-2-4-12)26-17-14(15(23)27-18(28-17)16(24)29-30)25-9-11-5-7-13(8-6-11)19(20,21)22/h5-8,10,12,25,30H,2-4,9H2,1H3,(H2,24,29)(H3,23,26,27,28)
InChIKeyQLQIZPXGZRHPCV-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.38
Rot. Bonds7

About 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide

4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide (PubChem CID 137283678) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide.

Molecular Properties

Compound Name4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide
PubChem CID137283678
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide
SMILESCC(Nc1nc(/C(N)=N/O)nc(N)c1NCc1ccc(C(F)(F)F)cc1)C1CCC1
InChIInChI=1S/C19H24F3N7O/c1-10(12-3-2-4-12)26-17-14(15(23)27-18(28-17)16(24)29-30)25-9-11-5-7-13(8-6-11)19(20,21)22/h5-8,10,12,25,30H,2-4,9H2,1H3,(H2,24,29)(H3,23,26,27,28)
InChIKeyQLQIZPXGZRHPCV-UHFFFAOYSA-N
XLogP3.38
TPSA134.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid
CID 134468209
(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
CID 134467578
4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
CID 144677954
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90324992
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318478
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317711
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319920
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
CID 123475355
4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 123812067

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide?
The IUPAC name of 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide (CID 137283678) is 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide.
What is the SMILES notation for 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide?
The canonical SMILES for 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide is CC(Nc1nc(/C(N)=N/O)nc(N)c1NCc1ccc(C(F)(F)F)cc1)C1CCC1.
What is the InChIKey of 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide?
The InChIKey is QLQIZPXGZRHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-10(12-3-2-4-12)26-17-14(15(23)27-18(28-17)16(24)29-30)25-9-11-5-7-13(8-6-11)19(20,21)22/h5-8,10,12,25,30H,2-4,9H2,1H3,(H2,24,29)(H3,23,26,27,28).
What are the key properties of 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide?
4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide has a molecular weight of 423.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide is sourced from PubChem (CID 137283678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).