1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C26H26N4O — CID 117094780

IUPAC1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(C3C(C)=Cc4ccccc43)nc2NCc2ccccc2)C1
InChIInChI=1S/C26H26N4O/c1-17-14-20-10-6-7-11-21(20)24(17)26-28-23-16-30(18(2)31)13-12-22(23)25(29-26)27-15-19-8-4-3-5-9-19/h3-11,14,24H,12-13,15-16H2,1-2H3,(H,27,28,29)
InChIKeyVOGXZKBBERDQIU-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.54
Rot. Bonds4

About 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 117094780) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID117094780
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(C3C(C)=Cc4ccccc43)nc2NCc2ccccc2)C1
InChIInChI=1S/C26H26N4O/c1-17-14-20-10-6-7-11-21(20)24(17)26-28-23-16-30(18(2)31)13-12-22(23)25(29-26)27-15-19-8-4-3-5-9-19/h3-11,14,24H,12-13,15-16H2,1-2H3,(H,27,28,29)
InChIKeyVOGXZKBBERDQIU-UHFFFAOYSA-N
XLogP4.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 117094780) is 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(C3C(C)=Cc4ccccc43)nc2NCc2ccccc2)C1.
What is the InChIKey of 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is VOGXZKBBERDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-17-14-20-10-6-7-11-21(20)24(17)26-28-23-16-30(18(2)31)13-12-22(23)25(29-26)27-15-19-8-4-3-5-9-19/h3-11,14,24H,12-13,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 117094780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).