3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

C26H27N3O — CID 22509181

IUPAC3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCN1CN(Cc2cc3ccccc3o2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C26H27N3O/c1-27-20-29(19-24-16-22-11-5-6-12-26(22)30-24)18-23-17-28(15-13-25(23)27)14-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-12,16H,13-15,17-20H2,1H3
InChIKeyHMJPVZFHNZDGFV-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.15
Rot. Bonds3

About 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (PubChem CID 22509181) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
PubChem CID22509181
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCN1CN(Cc2cc3ccccc3o2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C26H27N3O/c1-27-20-29(19-24-16-22-11-5-6-12-26(22)30-24)18-23-17-28(15-13-25(23)27)14-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-12,16H,13-15,17-20H2,1H3
InChIKeyHMJPVZFHNZDGFV-UHFFFAOYSA-N
XLogP4.15
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (CID 22509181) is 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is CN1CN(Cc2cc3ccccc3o2)CC2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The InChIKey is HMJPVZFHNZDGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-27-20-29(19-24-16-22-11-5-6-12-26(22)30-24)18-23-17-28(15-13-25(23)27)14-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-12,16H,13-15,17-20H2,1H3.
What are the key properties of 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine has a molecular weight of 397.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 22509181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).