tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C17H29N3O7 — CID 142913917

IUPACtert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCC(CCCCO)NC(=O)OC(C)(C)C.COC(=O)c1nc[nH]c(=O)c1O
InChIInChI=1S/C11H23NO3.C6H6N2O4/c1-9(7-5-6-8-13)12-10(14)15-11(2,3)4;1-12-6(11)3-4(9)5(10)8-2-7-3/h9,13H,5-8H2,1-4H3,(H,12,14);2,9H,1H3,(H,7,8,10)
InChIKeyOURAXBMSIWLJRT-UHFFFAOYSA-N
MW387.43 g/mol
LogP1.32
Rot. Bonds6

About tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 142913917) has the molecular formula C17H29N3O7 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID142913917
Molecular FormulaC17H29N3O7
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Nametert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCC(CCCCO)NC(=O)OC(C)(C)C.COC(=O)c1nc[nH]c(=O)c1O
InChIInChI=1S/C11H23NO3.C6H6N2O4/c1-9(7-5-6-8-13)12-10(14)15-11(2,3)4;1-12-6(11)3-4(9)5(10)8-2-7-3/h9,13H,5-8H2,1-4H3,(H,12,14);2,9H,1H3,(H,7,8,10)
InChIKeyOURAXBMSIWLJRT-UHFFFAOYSA-N
XLogP1.32
TPSA150.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 142913917) is tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is CC(CCCCO)NC(=O)OC(C)(C)C.COC(=O)c1nc[nH]c(=O)c1O.
What is the InChIKey of tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is OURAXBMSIWLJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3.C6H6N2O4/c1-9(7-5-6-8-13)12-10(14)15-11(2,3)4;1-12-6(11)3-4(9)5(10)8-2-7-3/h9,13H,5-8H2,1-4H3,(H,12,14);2,9H,1H3,(H,7,8,10).
What are the key properties of tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 142913917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).