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

C21H20ClN5O2 — CID 135185951

IUPAC3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4[nH]3)c2)ncn1
InChIInChI=1S/C21H19N5O2.ClH/c22-11-16-10-20(25-13-24-16)28-18-6-3-5-15(9-18)21(27)23-12-17-8-14-4-1-2-7-19(14)26-17;/h1-10,13,26H,11-12,22H2,(H,23,27);1H
InChIKeyWXDGABNRPSVWQF-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.56
Rot. Bonds6

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

3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride (PubChem CID 135185951) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride
PubChem CID135185951
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4[nH]3)c2)ncn1
InChIInChI=1S/C21H19N5O2.ClH/c22-11-16-10-20(25-13-24-16)28-18-6-3-5-15(9-18)21(27)23-12-17-8-14-4-1-2-7-19(14)26-17;/h1-10,13,26H,11-12,22H2,(H,23,27);1H
InChIKeyWXDGABNRPSVWQF-UHFFFAOYSA-N
XLogP3.56
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride (CID 135185951) is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4[nH]3)c2)ncn1.
What is the InChIKey of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is WXDGABNRPSVWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2.ClH/c22-11-16-10-20(25-13-24-16)28-18-6-3-5-15(9-18)21(27)23-12-17-8-14-4-1-2-7-19(14)26-17;/h1-10,13,26H,11-12,22H2,(H,23,27);1H.
What are the key properties of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride?
3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-(1H-indol-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 135185951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).