3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C23H20ClN3O — CID 22509061

IUPAC3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1ccccc1)CCN(CC#Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C23H20ClN3O/c24-20-10-8-18(9-11-20)7-4-13-26-14-12-22-21(16-26)23(28)27(17-25-22)15-19-5-2-1-3-6-19/h1-3,5-6,8-11,17H,12-16H2
InChIKeyQXYIAMSFASXZRI-UHFFFAOYSA-N
MW389.89 g/mol
LogP3.35
Rot. Bonds3

About 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509061) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID22509061
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1ccccc1)CCN(CC#Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C23H20ClN3O/c24-20-10-8-18(9-11-20)7-4-13-26-14-12-22-21(16-26)23(28)27(17-25-22)15-19-5-2-1-3-6-19/h1-3,5-6,8-11,17H,12-16H2
InChIKeyQXYIAMSFASXZRI-UHFFFAOYSA-N
XLogP3.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 53.35
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-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 22509061) is 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1ccccc1)CCN(CC#Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QXYIAMSFASXZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c24-20-10-8-18(9-11-20)7-4-13-26-14-12-22-21(16-26)23(28)27(17-25-22)15-19-5-2-1-3-6-19/h1-3,5-6,8-11,17H,12-16H2.
What are the key properties of 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.89 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).