tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate

C16H25N3O4 — CID 10193331

IUPACtert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1c(O)nc(C2CC2)[nH]c1=O
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)17-9-5-4-6-11-13(20)18-12(10-7-8-10)19-14(11)21/h10H,4-9H2,1-3H3,(H,17,22)(H2,18,19,20,21)
InChIKeyXMOOZGDPRNJQMG-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.20
Rot. Bonds6

About tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate

tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate (PubChem CID 10193331) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate
PubChem CID10193331
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1c(O)nc(C2CC2)[nH]c1=O
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)17-9-5-4-6-11-13(20)18-12(10-7-8-10)19-14(11)21/h10H,4-9H2,1-3H3,(H,17,22)(H2,18,19,20,21)
InChIKeyXMOOZGDPRNJQMG-UHFFFAOYSA-N
XLogP2.20
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate (CID 10193331) is tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCc1c(O)nc(C2CC2)[nH]c1=O.
What is the InChIKey of tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate?
The InChIKey is XMOOZGDPRNJQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)17-9-5-4-6-11-13(20)18-12(10-7-8-10)19-14(11)21/h10H,4-9H2,1-3H3,(H,17,22)(H2,18,19,20,21).
What are the key properties of tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate?
tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butyl]carbamate is sourced from PubChem (CID 10193331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).