2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole

C25H26N4O — CID 22509200

IUPAC2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole
SMILESCN1CN(Cc2ccccc2)CC2=C1CCN(CC#Cc1nc3ccccc3o1)C2
InChIInChI=1S/C25H26N4O/c1-27-19-29(16-20-8-3-2-4-9-20)18-21-17-28(15-13-23(21)27)14-7-12-25-26-22-10-5-6-11-24(22)30-25/h2-6,8-11H,13-19H2,1H3
InChIKeyBJEDVPCEBHUKSW-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.54
Rot. Bonds3

About 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole

2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole (PubChem CID 22509200) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole
PubChem CID22509200
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole
SMILESCN1CN(Cc2ccccc2)CC2=C1CCN(CC#Cc1nc3ccccc3o1)C2
InChIInChI=1S/C25H26N4O/c1-27-19-29(16-20-8-3-2-4-9-20)18-21-17-28(15-13-23(21)27)14-7-12-25-26-22-10-5-6-11-24(22)30-25/h2-6,8-11H,13-19H2,1H3
InChIKeyBJEDVPCEBHUKSW-UHFFFAOYSA-N
XLogP3.54
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole (CID 22509200) is 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole is CN1CN(Cc2ccccc2)CC2=C1CCN(CC#Cc1nc3ccccc3o1)C2.
What is the InChIKey of 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole?
The InChIKey is BJEDVPCEBHUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-27-19-29(16-20-8-3-2-4-9-20)18-21-17-28(15-13-23(21)27)14-7-12-25-26-22-10-5-6-11-24(22)30-25/h2-6,8-11H,13-19H2,1H3.
What are the key properties of 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole?
2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole has a molecular weight of 398.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole is sourced from PubChem (CID 22509200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).