N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide

C16H27N5O3 — CID 87434644

IUPACN-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1nccc(C(C)C)n1
InChIInChI=1S/C16H27N5O3/c1-4-5-6-7-13(10-20(24)11-22)15(23)21(17)16-18-9-8-14(19-16)12(2)3/h8-9,11-13,24H,4-7,10,17H2,1-3H3/t13-/m1/s1
InChIKeyIQLMQIULEDYYMA-CYBMUJFWSA-N
MW337.42 g/mol
LogP1.85
Rot. Bonds10

About N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87434644) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87434644
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC NameN-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1nccc(C(C)C)n1
InChIInChI=1S/C16H27N5O3/c1-4-5-6-7-13(10-20(24)11-22)15(23)21(17)16-18-9-8-14(19-16)12(2)3/h8-9,11-13,24H,4-7,10,17H2,1-3H3/t13-/m1/s1
InChIKeyIQLMQIULEDYYMA-CYBMUJFWSA-N
XLogP1.85
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide (CID 87434644) is N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)N(N)c1nccc(C(C)C)n1.
What is the InChIKey of N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is IQLMQIULEDYYMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-4-5-6-7-13(10-20(24)11-22)15(23)21(17)16-18-9-8-14(19-16)12(2)3/h8-9,11-13,24H,4-7,10,17H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 337.42 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[amino-(4-propan-2-ylpyrimidin-2-yl)carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87434644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).