tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

C20H23BrN4O3 — CID 166815954

IUPACtert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(c4ccc(Br)nc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C20H23BrN4O3/c1-19(2,3)28-18(27)25-9-6-14-13(11-25)16(26)24-17(23-14)20(7-8-20)12-4-5-15(21)22-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,23,24,26)
InChIKeyPZKOZZJWKUPTHB-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 166815954) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID166815954
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Nametert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(c4ccc(Br)nc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C20H23BrN4O3/c1-19(2,3)28-18(27)25-9-6-14-13(11-25)16(26)24-17(23-14)20(7-8-20)12-4-5-15(21)22-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,23,24,26)
InChIKeyPZKOZZJWKUPTHB-UHFFFAOYSA-N
XLogP3.30
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.30
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 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 166815954) is tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C3(c4ccc(Br)nc4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is PZKOZZJWKUPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-19(2,3)28-18(27)25-9-6-14-13(11-25)16(26)24-17(23-14)20(7-8-20)12-4-5-15(21)22-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,23,24,26).
What are the key properties of tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166815954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).