N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

C20H23Cl2N5O — CID 69071862

IUPACN-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2cnccc12.Cl.Cl
InChIInChI=1S/C20H21N5O.2ClH/c1-25(2)11-5-9-22-19-15-8-10-21-13-16(15)23-20(24-19)18-12-14-6-3-4-7-17(14)26-18;;/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H,22,23,24);2*1H
InChIKeyNGZOFJHYJGSQNK-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.65
Rot. Bonds6

About N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 69071862) has the molecular formula C20H23Cl2N5O and a molecular weight of 420.34 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
PubChem CID69071862
Molecular FormulaC20H23Cl2N5O
Molecular Weight420.34 g/mol
Exact Mass419.13
IUPAC NameN-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2cnccc12.Cl.Cl
InChIInChI=1S/C20H21N5O.2ClH/c1-25(2)11-5-9-22-19-15-8-10-21-13-16(15)23-20(24-19)18-12-14-6-3-4-7-17(14)26-18;;/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H,22,23,24);2*1H
InChIKeyNGZOFJHYJGSQNK-UHFFFAOYSA-N
XLogP4.65
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
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 N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 69071862) is N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is CN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2cnccc12.Cl.Cl.
What is the InChIKey of N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is NGZOFJHYJGSQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.2ClH/c1-25(2)11-5-9-22-19-15-8-10-21-13-16(15)23-20(24-19)18-12-14-6-3-4-7-17(14)26-18;;/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H,22,23,24);2*1H.
What are the key properties of N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 69071862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).