N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

C17H12ClN3O3 — CID 6602770

IUPACN-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIInChI=1S/C17H11N3O3.ClH/c1-2-4-12-11(3-1)15-16(23-12)17(19-8-18-15)20-10-5-6-13-14(7-10)22-9-21-13;/h1-8H,9H2,(H,18,19,20);1H
InChIKeyRUPJJPLLFSDCPN-UHFFFAOYSA-N
MW341.75 g/mol
LogP4.27
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 6602770) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID6602770
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIInChI=1S/C17H11N3O3.ClH/c1-2-4-12-11(3-1)15-16(23-12)17(19-8-18-15)20-10-5-6-13-14(7-10)22-9-21-13;/h1-8H,9H2,(H,18,19,20);1H
InChIKeyRUPJJPLLFSDCPN-UHFFFAOYSA-N
XLogP4.27
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Amuvatinib
CID 11282283
Amuvatinib Hydrochloride
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Benzofurano[3,2-d]pyrimidine deriv. 77
CID 5328425
2-methyl-N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1414940
N-(3-methoxyphenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1399676
N-Phenyl[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 621402
4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl][1]benzofuro[3,2-d]pyrimidine
CID 2952584
N-(2-fluorophenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1400652
N-(4-methoxyphenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2068417
3-fluoro-N-[(4E)-2-methyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-ylidene]aniline
CID 2068835
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid
CID 7547931
N-(2-methoxyethyl)-2-phenylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682474

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (CID 6602770) is N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is RUPJJPLLFSDCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3.ClH/c1-2-4-12-11(3-1)15-16(23-12)17(19-8-18-15)20-10-5-6-13-14(7-10)22-9-21-13;/h1-8H,9H2,(H,18,19,20);1H.
What are the key properties of N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 341.75 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 6602770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).