2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C17H14FN3 — CID 66616361

IUPAC2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFc1ccc(-c2nc(C3=CC=C3)nc3c2CNCC3)cc1
InChIInChI=1S/C17H14FN3/c18-13-6-4-11(5-7-13)16-14-10-19-9-8-15(14)20-17(21-16)12-2-1-3-12/h1-7,19H,8-10H2
InChIKeyBWPCLDOAMJQNDS-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.88
Rot. Bonds2

About 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 66616361) has the molecular formula C17H14FN3 and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID66616361
Molecular FormulaC17H14FN3
Molecular Weight279.32 g/mol
Exact Mass279.12
IUPAC Name2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFc1ccc(-c2nc(C3=CC=C3)nc3c2CNCC3)cc1
InChIInChI=1S/C17H14FN3/c18-13-6-4-11(5-7-13)16-14-10-19-9-8-15(14)20-17(21-16)12-2-1-3-12/h1-7,19H,8-10H2
InChIKeyBWPCLDOAMJQNDS-UHFFFAOYSA-N
XLogP2.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 66616361) is 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is Fc1ccc(-c2nc(C3=CC=C3)nc3c2CNCC3)cc1.
What is the InChIKey of 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is BWPCLDOAMJQNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3/c18-13-6-4-11(5-7-13)16-14-10-19-9-8-15(14)20-17(21-16)12-2-1-3-12/h1-7,19H,8-10H2.
What are the key properties of 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 279.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutadienyl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 66616361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).