tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate

C12H16ClN3O2 — CID 142790051

IUPACtert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2ncnc(Cl)c2CN1
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)9-4-8-7(5-14-9)10(13)16-6-15-8/h6,9,14H,4-5H2,1-3H3
InChIKeyQXSGXYGMSPHQHS-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate

tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate (PubChem CID 142790051) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate
PubChem CID142790051
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nametert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2ncnc(Cl)c2CN1
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)9-4-8-7(5-14-9)10(13)16-6-15-8/h6,9,14H,4-5H2,1-3H3
InChIKeyQXSGXYGMSPHQHS-UHFFFAOYSA-N
XLogP1.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate (CID 142790051) is tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)C1Cc2ncnc(Cl)c2CN1.
What is the InChIKey of tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate?
The InChIKey is QXSGXYGMSPHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)9-4-8-7(5-14-9)10(13)16-6-15-8/h6,9,14H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate?
tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 142790051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).