N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C14H23FN6O3 — CID 20704682

IUPACN-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(F)c(NC)n1
InChIInChI=1S/C14H23FN6O3/c1-3-4-5-6-10(8-21(24)9-22)13(23)19-20-14-17-7-11(15)12(16-2)18-14/h7,9-10,24H,3-6,8H2,1-2H3,(H,19,23)(H2,16,17,18,20)
InChIKeyQLJVFXCGLPURKU-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.14
Rot. Bonds11

About N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 20704682) has the molecular formula C14H23FN6O3 and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID20704682
Molecular FormulaC14H23FN6O3
Molecular Weight342.38 g/mol
Exact Mass342.18
IUPAC NameN-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(F)c(NC)n1
InChIInChI=1S/C14H23FN6O3/c1-3-4-5-6-10(8-21(24)9-22)13(23)19-20-14-17-7-11(15)12(16-2)18-14/h7,9-10,24H,3-6,8H2,1-2H3,(H,19,23)(H2,16,17,18,20)
InChIKeyQLJVFXCGLPURKU-UHFFFAOYSA-N
XLogP1.14
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 20704682) is N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)C(=O)NNc1ncc(F)c(NC)n1.
What is the InChIKey of N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is QLJVFXCGLPURKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN6O3/c1-3-4-5-6-10(8-21(24)9-22)13(23)19-20-14-17-7-11(15)12(16-2)18-14/h7,9-10,24H,3-6,8H2,1-2H3,(H,19,23)(H2,16,17,18,20).
What are the key properties of N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 342.38 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 20704682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).