tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C15H23N3O4 — CID 175629373

IUPACtert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4/c1-9(21-5)12-16-11-8-18(14(20)22-15(2,3)4)7-6-10(11)13(19)17-12/h9H,6-8H2,1-5H3,(H,16,17,19)
InChIKeyPOOHAUQUNIDDMA-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 175629373) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID175629373
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4/c1-9(21-5)12-16-11-8-18(14(20)22-15(2,3)4)7-6-10(11)13(19)17-12/h9H,6-8H2,1-5H3,(H,16,17,19)
InChIKeyPOOHAUQUNIDDMA-UHFFFAOYSA-N
XLogP1.77
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 175629373) is tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is COC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is POOHAUQUNIDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9(21-5)12-16-11-8-18(14(20)22-15(2,3)4)7-6-10(11)13(19)17-12/h9H,6-8H2,1-5H3,(H,16,17,19).
What are the key properties of tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 175629373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).