[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride

C23H23ClN6O2 — CID 135185963

IUPAC[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)N3CCc4c([nH]c5ncccc45)C3)c2)ncn1
InChIInChI=1S/C23H22N6O2.ClH/c24-11-17-10-21(27-14-26-17)31-13-15-3-1-4-16(9-15)23(30)29-8-6-18-19-5-2-7-25-22(19)28-20(18)12-29;/h1-5,7,9-10,14H,6,8,11-13,24H2,(H,25,28);1H
InChIKeyVRSVPXORETZNRB-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.01
Rot. Bonds5

About [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride

[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride (PubChem CID 135185963) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride
PubChem CID135185963
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)N3CCc4c([nH]c5ncccc45)C3)c2)ncn1
InChIInChI=1S/C23H22N6O2.ClH/c24-11-17-10-21(27-14-26-17)31-13-15-3-1-4-16(9-15)23(30)29-8-6-18-19-5-2-7-25-22(19)28-20(18)12-29;/h1-5,7,9-10,14H,6,8,11-13,24H2,(H,25,28);1H
InChIKeyVRSVPXORETZNRB-UHFFFAOYSA-N
XLogP3.01
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride?
The IUPAC name of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride (CID 135185963) is [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride.
What is the SMILES notation for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride?
The canonical SMILES for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride is Cl.NCc1cc(OCc2cccc(C(=O)N3CCc4c([nH]c5ncccc45)C3)c2)ncn1.
What is the InChIKey of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride?
The InChIKey is VRSVPXORETZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.ClH/c24-11-17-10-21(27-14-26-17)31-13-15-3-1-4-16(9-15)23(30)29-8-6-18-19-5-2-7-25-22(19)28-20(18)12-29;/h1-5,7,9-10,14H,6,8,11-13,24H2,(H,25,28);1H.
What are the key properties of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride?
[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride has a molecular weight of 450.93 g/mol, XLogP of 3.01, 5 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]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride is sourced from PubChem (CID 135185963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).