tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C17H19ClF3N5O2 — CID 139345957

IUPACtert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(Cl)nc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C17H19ClF3N5O2/c1-16(2,3)28-15(27)26-6-4-25(5-7-26)14-10-8-11(17(19,20)21)24-13(18)12(10)22-9-23-14/h8-9H,4-7H2,1-3H3
InChIKeyRVMMIOMJDUIMRF-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345957) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139345957
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Nametert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(Cl)nc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C17H19ClF3N5O2/c1-16(2,3)28-15(27)26-6-4-25(5-7-26)14-10-8-11(17(19,20)21)24-13(18)12(10)22-9-23-14/h8-9H,4-7H2,1-3H3
InChIKeyRVMMIOMJDUIMRF-UHFFFAOYSA-N
XLogP3.75
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.75
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-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345957) is tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Cl)nc(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RVMMIOMJDUIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-16(2,3)28-15(27)26-6-4-25(5-7-26)14-10-8-11(17(19,20)21)24-13(18)12(10)22-9-23-14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 417.82 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).