tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C16H19ClFN5O2 — CID 154644550

IUPACtert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C16H19ClFN5O2/c1-16(2,3)25-15(24)23-6-4-22(5-7-23)14-10-8-19-13(17)11(18)12(10)20-9-21-14/h8-9H,4-7H2,1-3H3
InChIKeyZXBVBHHHRILINI-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 154644550) has the molecular formula C16H19ClFN5O2 and a molecular weight of 367.81 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID154644550
Molecular FormulaC16H19ClFN5O2
Molecular Weight367.81 g/mol
Exact Mass367.12
IUPAC Nametert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C16H19ClFN5O2/c1-16(2,3)25-15(24)23-6-4-22(5-7-23)14-10-8-19-13(17)11(18)12(10)20-9-21-14/h8-9H,4-7H2,1-3H3
InChIKeyZXBVBHHHRILINI-UHFFFAOYSA-N
XLogP2.87
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 154644550) is tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1.
What is the InChIKey of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is ZXBVBHHHRILINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O2/c1-16(2,3)25-15(24)23-6-4-22(5-7-23)14-10-8-19-13(17)11(18)12(10)20-9-21-14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 154644550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).