N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide

C17H27F3N6O4 — CID 87694814

IUPACN-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(F)(F)F)c(N(C)CCO)n1
InChIInChI=1S/C17H27F3N6O4/c1-3-4-5-6-12(10-25(30)11-28)15(29)26(21)16-22-9-13(17(18,19)20)14(23-16)24(2)7-8-27/h9,11-12,27,30H,3-8,10,21H2,1-2H3/t12-/m1/s1
InChIKeyCGEZFINJHRJCCO-GFCCVEGCSA-N
MW436.44 g/mol
LogP1.17
Rot. Bonds12

About N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87694814) has the molecular formula C17H27F3N6O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87694814
Molecular FormulaC17H27F3N6O4
Molecular Weight436.44 g/mol
Exact Mass436.20
IUPAC NameN-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(F)(F)F)c(N(C)CCO)n1
InChIInChI=1S/C17H27F3N6O4/c1-3-4-5-6-12(10-25(30)11-28)15(29)26(21)16-22-9-13(17(18,19)20)14(23-16)24(2)7-8-27/h9,11-12,27,30H,3-8,10,21H2,1-2H3/t12-/m1/s1
InChIKeyCGEZFINJHRJCCO-GFCCVEGCSA-N
XLogP1.17
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide
CID 87434644
N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide
CID 87694545
N-hydroxy-N-[(2R)-2-[[[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 87264199
N-[2-[amino-(6-morpholin-4-yl-7H-purin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide
CID 87263893
N-hydroxy-N-[2-[[[5-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]amino]carbamoyl]heptyl]formamide
CID 87264233
N-[(2R)-2-[amino-[4-(methylamino)benzoyl]carbamoyl]heptyl]-N-hydroxyformamide
CID 87928211
N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 87263925
N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
CID 59902226
N-hydroxy-N-[(2S)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide
CID 87264048
N-[2-[[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264722
N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 135598581
N-(2-acetylhexyl)-N-hydroxyformamide
CID 142881718

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide (CID 87694814) is N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(F)(F)F)c(N(C)CCO)n1.
What is the InChIKey of N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is CGEZFINJHRJCCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27F3N6O4/c1-3-4-5-6-12(10-25(30)11-28)15(29)26(21)16-22-9-13(17(18,19)20)14(23-16)24(2)7-8-27/h9,11-12,27,30H,3-8,10,21H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 436.44 g/mol, XLogP of 1.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[amino-[4-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).