tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

C23H25ClFN5O2 — CID 59647863

IUPACtert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3ccc(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C23H25ClFN5O2/c1-23(2,3)32-22(31)30-12-10-29(11-13-30)21-20-18(26-19(14-24)28-21)9-8-17(27-20)15-4-6-16(25)7-5-15/h4-9H,10-14H2,1-3H3
InChIKeyOWKCVXSUWFKESS-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 59647863) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID59647863
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Nametert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3ccc(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C23H25ClFN5O2/c1-23(2,3)32-22(31)30-12-10-29(11-13-30)21-20-18(26-19(14-24)28-21)9-8-17(27-20)15-4-6-16(25)7-5-15/h4-9H,10-14H2,1-3H3
InChIKeyOWKCVXSUWFKESS-UHFFFAOYSA-N
XLogP4.63
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 59647863) is tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3ccc(-c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OWKCVXSUWFKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-23(2,3)32-22(31)30-12-10-29(11-13-30)21-20-18(26-19(14-24)28-21)9-8-17(27-20)15-4-6-16(25)7-5-15/h4-9H,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 457.94 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59647863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).