[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate

C18H29N3O4 — CID 142604137

IUPAC[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate
SMILESC=C1N=C(NO)C=CN1C1CCC(COC(=O)C(CCC)CCC)O1
InChIInChI=1S/C18H29N3O4/c1-4-6-14(7-5-2)18(22)24-12-15-8-9-17(25-15)21-11-10-16(20-23)19-13(21)3/h10-11,14-15,17,23H,3-9,12H2,1-2H3,(H,19,20)
InChIKeyCTOSPBJZCYEVFX-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.93
Rot. Bonds8

About [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate

[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 142604137) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate
PubChem CID142604137
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate
SMILESC=C1N=C(NO)C=CN1C1CCC(COC(=O)C(CCC)CCC)O1
InChIInChI=1S/C18H29N3O4/c1-4-6-14(7-5-2)18(22)24-12-15-8-9-17(25-15)21-11-10-16(20-23)19-13(21)3/h10-11,14-15,17,23H,3-9,12H2,1-2H3,(H,19,20)
InChIKeyCTOSPBJZCYEVFX-UHFFFAOYSA-N
XLogP2.93
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate (CID 142604137) is [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate is C=C1N=C(NO)C=CN1C1CCC(COC(=O)C(CCC)CCC)O1.
What is the InChIKey of [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is CTOSPBJZCYEVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-4-6-14(7-5-2)18(22)24-12-15-8-9-17(25-15)21-11-10-16(20-23)19-13(21)3/h10-11,14-15,17,23H,3-9,12H2,1-2H3,(H,19,20).
What are the key properties of [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate?
[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 351.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 142604137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).