4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid

C16H24N4O4 — CID 172941357

IUPAC4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid
SMILESC/C(=N/NC(=O)CC(C)(C)C)c1cnc(OCCCC(=O)O)nc1
InChIInChI=1S/C16H24N4O4/c1-11(19-20-13(21)8-16(2,3)4)12-9-17-15(18-10-12)24-7-5-6-14(22)23/h9-10H,5-8H2,1-4H3,(H,20,21)(H,22,23)/b19-11-
InChIKeyBGAFPBLNPUQVPT-ODLFYWEKSA-N
MW336.39 g/mol
LogP2.00
Rot. Bonds8

About 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid

4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid (PubChem CID 172941357) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid
PubChem CID172941357
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid
SMILESC/C(=N/NC(=O)CC(C)(C)C)c1cnc(OCCCC(=O)O)nc1
InChIInChI=1S/C16H24N4O4/c1-11(19-20-13(21)8-16(2,3)4)12-9-17-15(18-10-12)24-7-5-6-14(22)23/h9-10H,5-8H2,1-4H3,(H,20,21)(H,22,23)/b19-11-
InChIKeyBGAFPBLNPUQVPT-ODLFYWEKSA-N
XLogP2.00
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid?
The IUPAC name of 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid (CID 172941357) is 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid is C/C(=N/NC(=O)CC(C)(C)C)c1cnc(OCCCC(=O)O)nc1.
What is the InChIKey of 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid?
The InChIKey is BGAFPBLNPUQVPT-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-11(19-20-13(21)8-16(2,3)4)12-9-17-15(18-10-12)24-7-5-6-14(22)23/h9-10H,5-8H2,1-4H3,(H,20,21)(H,22,23)/b19-11-.
What are the key properties of 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid?
4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid is sourced from PubChem (CID 172941357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).