tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate

C16H18Cl2FN5O2 — CID 154644279

IUPACtert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate
SMILESCN(c1nc(Cl)nc2c(F)c(Cl)ncc12)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H18Cl2FN5O2/c1-16(2,3)26-15(25)24-6-8(7-24)23(4)13-9-5-20-12(17)10(19)11(9)21-14(18)22-13/h5,8H,6-7H2,1-4H3
InChIKeyYIRGZLOIETYNOO-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate

tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate (PubChem CID 154644279) has the molecular formula C16H18Cl2FN5O2 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate
PubChem CID154644279
Molecular FormulaC16H18Cl2FN5O2
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate
SMILESCN(c1nc(Cl)nc2c(F)c(Cl)ncc12)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H18Cl2FN5O2/c1-16(2,3)26-15(25)24-6-8(7-24)23(4)13-9-5-20-12(17)10(19)11(9)21-14(18)22-13/h5,8H,6-7H2,1-4H3
InChIKeyYIRGZLOIETYNOO-UHFFFAOYSA-N
XLogP3.53
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.53
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 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate (CID 154644279) is tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate is CN(c1nc(Cl)nc2c(F)c(Cl)ncc12)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate?
The InChIKey is YIRGZLOIETYNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FN5O2/c1-16(2,3)26-15(25)24-6-8(7-24)23(4)13-9-5-20-12(17)10(19)11(9)21-14(18)22-13/h5,8H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 154644279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).