3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

C22H22N4O2 — CID 22509076

IUPAC3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC#Cn1cccc1)CC2
InChIInChI=1S/C22H22N4O2/c1-23-20-10-15-25(14-7-13-24-11-5-6-12-24)17-19(20)21(27)26(22(23)28)16-18-8-3-2-4-9-18/h2-6,8-9,11-12H,10,14-17H2,1H3
InChIKeyOCGRYUAEMYACBQ-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.26
Rot. Bonds3

About 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 22509076) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID22509076
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC#Cn1cccc1)CC2
InChIInChI=1S/C22H22N4O2/c1-23-20-10-15-25(14-7-13-24-11-5-6-12-24)17-19(20)21(27)26(22(23)28)16-18-8-3-2-4-9-18/h2-6,8-9,11-12H,10,14-17H2,1H3
InChIKeyOCGRYUAEMYACBQ-UHFFFAOYSA-N
XLogP1.26
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 22509076) is 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC#Cn1cccc1)CC2.
What is the InChIKey of 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is OCGRYUAEMYACBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-23-20-10-15-25(14-7-13-24-11-5-6-12-24)17-19(20)21(27)26(22(23)28)16-18-8-3-2-4-9-18/h2-6,8-9,11-12H,10,14-17H2,1H3.
What are the key properties of 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 374.44 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22509076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).