4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline

C22H21N5 — CID 24931406

IUPAC4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CN(Cc2cccc4[nH]ccc24)CC3)cc1
InChIInChI=1S/C22H21N5/c23-18-6-4-15(5-7-18)22-25-12-16-9-11-27(14-21(16)26-22)13-17-2-1-3-20-19(17)8-10-24-20/h1-8,10,12,24H,9,11,13-14,23H2
InChIKeyHXMFFIASGYSFCZ-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.77
Rot. Bonds3

About 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline

4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (PubChem CID 24931406) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
PubChem CID24931406
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CN(Cc2cccc4[nH]ccc24)CC3)cc1
InChIInChI=1S/C22H21N5/c23-18-6-4-15(5-7-18)22-25-12-16-9-11-27(14-21(16)26-22)13-17-2-1-3-20-19(17)8-10-24-20/h1-8,10,12,24H,9,11,13-14,23H2
InChIKeyHXMFFIASGYSFCZ-UHFFFAOYSA-N
XLogP3.77
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (CID 24931406) is 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CN(Cc2cccc4[nH]ccc24)CC3)cc1.
What is the InChIKey of 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The InChIKey is HXMFFIASGYSFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c23-18-6-4-15(5-7-18)22-25-12-16-9-11-27(14-21(16)26-22)13-17-2-1-3-20-19(17)8-10-24-20/h1-8,10,12,24H,9,11,13-14,23H2.
What are the key properties of 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline has a molecular weight of 355.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24931406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).