tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane

C19H35N3O4 — CID 142817672

IUPACtert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NCCCc1c(O)nc(C2CC2)[nH]c1=O
InChIInChI=1S/C15H23N3O4.2C2H6/c1-15(2,3)22-14(21)16-8-4-5-10-12(19)17-11(9-6-7-9)18-13(10)20;2*1-2/h9H,4-8H2,1-3H3,(H,16,21)(H2,17,18,19,20);2*1-2H3
InChIKeyDPYUHQZAISIHJT-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane

tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane (PubChem CID 142817672) has the molecular formula C19H35N3O4 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane
PubChem CID142817672
Molecular FormulaC19H35N3O4
Molecular Weight369.51 g/mol
Exact Mass369.26
IUPAC Nametert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NCCCc1c(O)nc(C2CC2)[nH]c1=O
InChIInChI=1S/C15H23N3O4.2C2H6/c1-15(2,3)22-14(21)16-8-4-5-10-12(19)17-11(9-6-7-9)18-13(10)20;2*1-2/h9H,4-8H2,1-3H3,(H,16,21)(H2,17,18,19,20);2*1-2H3
InChIKeyDPYUHQZAISIHJT-UHFFFAOYSA-N
XLogP3.86
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.86
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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Related Compounds

Tert-butyl (4-(2-cyclopropyl-6-hydroxy-4-oxo-1,4-dihydropyrimidin-5-yl)butyl)carbamate
CID 10193331
Tert-butyl (3-(2-cyclopropyl-6-hydroxy-4-oxo-1,4-dihydropyrimidin-5-yl)propyl)carbamate
CID 10286392
2-cyclopropyl-4-hydroxy-5-[3-(methylamino)propyl]-1H-pyrimidin-6-one
CID 57713872
tert-butyl 4-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 90889688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane (CID 142817672) is tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane is CC.CC.CC(C)(C)OC(=O)NCCCc1c(O)nc(C2CC2)[nH]c1=O.
What is the InChIKey of tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane?
The InChIKey is DPYUHQZAISIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4.2C2H6/c1-15(2,3)22-14(21)16-8-4-5-10-12(19)17-11(9-6-7-9)18-13(10)20;2*1-2/h9H,4-8H2,1-3H3,(H,16,21)(H2,17,18,19,20);2*1-2H3.
What are the key properties of tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane?
tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane has a molecular weight of 369.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyclopropyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]carbamate;ethane is sourced from PubChem (CID 142817672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).