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

C21H19ClN4O2S — CID 135186067

IUPAC3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIInChI=1S/C21H18N4O2S.ClH/c22-11-16-10-20(25-13-24-16)27-17-6-3-5-15(8-17)21(26)23-12-18-9-14-4-1-2-7-19(14)28-18;/h1-10,13H,11-12,22H2,(H,23,26);1H
InChIKeyVTAKRZMWZSJAAA-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.29
Rot. Bonds6

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

3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride (PubChem CID 135186067) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
PubChem CID135186067
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIInChI=1S/C21H18N4O2S.ClH/c22-11-16-10-20(25-13-24-16)27-17-6-3-5-15(8-17)21(26)23-12-18-9-14-4-1-2-7-19(14)28-18;/h1-10,13H,11-12,22H2,(H,23,26);1H
InChIKeyVTAKRZMWZSJAAA-UHFFFAOYSA-N
XLogP4.29
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.29
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]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride (CID 135186067) is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1.
What is the InChIKey of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is VTAKRZMWZSJAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S.ClH/c22-11-16-10-20(25-13-24-16)27-17-6-3-5-15(8-17)21(26)23-12-18-9-14-4-1-2-7-19(14)28-18;/h1-10,13H,11-12,22H2,(H,23,26);1H.
What are the key properties of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 426.93 g/mol, XLogP of 4.29, 6 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]oxy-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 135186067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).