N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine

C22H17N3OS — CID 4651918

IUPACN-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CN(Cc2cccs2)c2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C22H17N3OS/c1-2-7-16(8-3-1)13-25(14-17-9-6-12-27-17)22-21-20(23-15-24-22)18-10-4-5-11-19(18)26-21/h1-12,15H,13-14H2
InChIKeyCHXFDHSIZDBAHO-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.64
Rot. Bonds5

About N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 4651918) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID4651918
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC NameN-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CN(Cc2cccs2)c2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C22H17N3OS/c1-2-7-16(8-3-1)13-25(14-17-9-6-12-27-17)22-21-20(23-15-24-22)18-10-4-5-11-19(18)26-21/h1-12,15H,13-14H2
InChIKeyCHXFDHSIZDBAHO-UHFFFAOYSA-N
XLogP5.64
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((2-Fluorobenzyl)thio)benzofuro[3,2-d]pyrimidine
CID 663391
4-[(4-Fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 3458131
4-[(3-Fluorobenzyl)sulfanyl]-2-methyl[1]benzofuro[3,2-d]pyrimidine
CID 3622707
N-Phenyl[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 621402
2-[(2-Phenyl-4-benzofuro[3,2-d]pyrimidinyl)thio]acetic acid
CID 646771
2-Methyl-4-(morpholin-4-yl)[1]benzofuro[3,2-d]pyrimidine
CID 656347
4-(4-Methylpiperazin-1-yl)benzofuro[3,2-d]pyrimidine
CID 2306318
2-(4-benzofuro[3,2-d]pyrimidinylthio)-N-(3-methylphenyl)acetamide
CID 3452486
2-[(2-Methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 3483703
4-(Furan-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 4012037
N-(2-methoxyethyl)-2-phenylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682474
4-(2-Pyridinylthio)benzofuro[3,2-d]pyrimidine
CID 624350

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 4651918) is N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine is c1ccc(CN(Cc2cccs2)c2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is CHXFDHSIZDBAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-2-7-16(8-3-1)13-25(14-17-9-6-12-27-17)22-21-20(23-15-24-22)18-10-4-5-11-19(18)26-21/h1-12,15H,13-14H2.
What are the key properties of N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 371.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 4651918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).