4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C20H32N6 — CID 11164148

IUPAC4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCN(C)CCCNc1cc2c(NC3CCCCCCC3)ncnc2cn1
InChIInChI=1S/C20H32N6/c1-26(2)12-8-11-21-19-13-17-18(14-22-19)23-15-24-20(17)25-16-9-6-4-3-5-7-10-16/h13-16H,3-12H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyOWILCHJDYQSCNR-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.91
Rot. Bonds7

About 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 11164148) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID11164148
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCN(C)CCCNc1cc2c(NC3CCCCCCC3)ncnc2cn1
InChIInChI=1S/C20H32N6/c1-26(2)12-8-11-21-19-13-17-18(14-22-19)23-15-24-20(17)25-16-9-6-4-3-5-7-10-16/h13-16H,3-12H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyOWILCHJDYQSCNR-UHFFFAOYSA-N
XLogP3.91
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 11164148) is 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine is CN(C)CCCNc1cc2c(NC3CCCCCCC3)ncnc2cn1.
What is the InChIKey of 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OWILCHJDYQSCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-26(2)12-8-11-21-19-13-17-18(14-22-19)23-15-24-20(17)25-16-9-6-4-3-5-7-10-16/h13-16H,3-12H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 356.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclooctyl-6-N-[3-(dimethylamino)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 11164148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).