3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride

C22H21ClN4O2S — CID 135186062

IUPAC3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIInChI=1S/C22H20N4O2S.ClH/c23-11-18-10-21(26-14-25-18)28-13-15-4-3-6-17(8-15)22(27)24-12-19-9-16-5-1-2-7-20(16)29-19;/h1-10,14H,11-13,23H2,(H,24,27);1H
InChIKeyQFPDIOLIVAERTQ-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.08
Rot. Bonds7

About 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride

3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride (PubChem CID 135186062) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
PubChem CID135186062
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIInChI=1S/C22H20N4O2S.ClH/c23-11-18-10-21(26-14-25-18)28-13-15-4-3-6-17(8-15)22(27)24-12-19-9-16-5-1-2-7-20(16)29-19;/h1-10,14H,11-13,23H2,(H,24,27);1H
InChIKeyQFPDIOLIVAERTQ-UHFFFAOYSA-N
XLogP4.08
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride (CID 135186062) is 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride is Cl.NCc1cc(OCc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1.
What is the InChIKey of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is QFPDIOLIVAERTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S.ClH/c23-11-18-10-21(26-14-25-18)28-13-15-4-3-6-17(8-15)22(27)24-12-19-9-16-5-1-2-7-20(16)29-19;/h1-10,14H,11-13,23H2,(H,24,27);1H.
What are the key properties of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 440.96 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 135186062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).