tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate

C16H25N3O5 — CID 136612914

IUPACtert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
SMILESCOCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O5/c1-16(2,3)24-15(21)19(6-8-22-4)9-13-17-12-5-7-23-10-11(12)14(20)18-13/h5-10H2,1-4H3,(H,17,18,20)
InChIKeyNKSYGXYWGQWSJP-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.23
Rot. Bonds5

About tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate

tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate (PubChem CID 136612914) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
PubChem CID136612914
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
SMILESCOCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O5/c1-16(2,3)24-15(21)19(6-8-22-4)9-13-17-12-5-7-23-10-11(12)14(20)18-13/h5-10H2,1-4H3,(H,17,18,20)
InChIKeyNKSYGXYWGQWSJP-UHFFFAOYSA-N
XLogP1.23
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate (CID 136612914) is tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate is COCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
The InChIKey is NKSYGXYWGQWSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-16(2,3)24-15(21)19(6-8-22-4)9-13-17-12-5-7-23-10-11(12)14(20)18-13/h5-10H2,1-4H3,(H,17,18,20).
What are the key properties of tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate?
tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate has a molecular weight of 339.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate is sourced from PubChem (CID 136612914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).