tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate

C17H21ClN4O3 — CID 153382097

IUPACtert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H21ClN4O3/c1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14/h8-10H,4-7H2,1-3H3,(H,20,21,23)
InChIKeyYJECFWPSHDKISN-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate

tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 153382097) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID153382097
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Nametert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H21ClN4O3/c1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14/h8-10H,4-7H2,1-3H3,(H,20,21,23)
InChIKeyYJECFWPSHDKISN-UHFFFAOYSA-N
XLogP3.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate (CID 153382097) is tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is YJECFWPSHDKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14/h8-10H,4-7H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 153382097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).