tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H30N4O5 — CID 70856127

IUPACtert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1O
InChIInChI=1S/C18H30N4O5/c1-8-9-10-19-13-12(23)11-20-14(21-13)22(15(24)26-17(2,3)4)16(25)27-18(5,6)7/h11,23H,8-10H2,1-7H3,(H,19,20,21)
InChIKeyUJRQPUZWJMKTGU-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 70856127) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID70856127
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1O
InChIInChI=1S/C18H30N4O5/c1-8-9-10-19-13-12(23)11-20-14(21-13)22(15(24)26-17(2,3)4)16(25)27-18(5,6)7/h11,23H,8-10H2,1-7H3,(H,19,20,21)
InChIKeyUJRQPUZWJMKTGU-UHFFFAOYSA-N
XLogP4.07
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
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-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 70856127) is tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1O.
What is the InChIKey of tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UJRQPUZWJMKTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-8-9-10-19-13-12(23)11-20-14(21-13)22(15(24)26-17(2,3)4)16(25)27-18(5,6)7/h11,23H,8-10H2,1-7H3,(H,19,20,21).
What are the key properties of tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 70856127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).