3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine

C19H26N5O2+ — CID 71236416

IUPAC3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine
SMILESCOc1cccc(C2=N[N+](C(C)C)(C(C)C)c3ncnc(N)c32)c1OC
InChIInChI=1S/C19H26N5O2/c1-11(2)24(12(3)4)19-15(18(20)21-10-22-19)16(23-24)13-8-7-9-14(25-5)17(13)26-6/h7-12H,1-6H3,(H2,20,21,22)/q+1
InChIKeyHBMSAEAPTTZDSA-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.97
Rot. Bonds5

About 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine

3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine (PubChem CID 71236416) has the molecular formula C19H26N5O2+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine
PubChem CID71236416
Molecular FormulaC19H26N5O2+
Molecular Weight356.45 g/mol
Exact Mass356.21
IUPAC Name3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine
SMILESCOc1cccc(C2=N[N+](C(C)C)(C(C)C)c3ncnc(N)c32)c1OC
InChIInChI=1S/C19H26N5O2/c1-11(2)24(12(3)4)19-15(18(20)21-10-22-19)16(23-24)13-8-7-9-14(25-5)17(13)26-6/h7-12H,1-6H3,(H2,20,21,22)/q+1
InChIKeyHBMSAEAPTTZDSA-UHFFFAOYSA-N
XLogP2.97
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dimethoxyphenyl)-5-methoxypyrimidin-4-amine
CID 82794447
5-(2,3-dimethoxyphenyl)pyrimidin-4-amine
CID 174611926
6-(2,3-dimethoxyphenyl)pyridin-3-amine
CID 82794989
1-[2-(2,3-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61280126
2-(2,3-dimethoxyphenyl)pyridin-3-amine
CID 82794174
1,3-dichloro-2-(2,3-dimethoxyphenyl)benzene
CID 16755069
4-chloro-5-(2,3-dimethoxyphenyl)-1,2-oxazol-3-amine
CID 79556610
5-(2,3-dimethoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 116811899
5-bromo-2-(2,3-dimethoxyphenyl)pyridine
CID 68621665
2-amino-4-(2,3-dimethoxyphenyl)-6-methoxypyridine-3,5-dicarbonitrile
CID 6491041
6-naphthalen-1-yloxy-5-propan-2-ylpyrimidin-4-amine
CID 80865916
(1S)-1-(2,3-dimethoxyphenyl)-2-methylpropan-1-amine
CID 97011790

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine (CID 71236416) is 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine is COc1cccc(C2=N[N+](C(C)C)(C(C)C)c3ncnc(N)c32)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
The InChIKey is HBMSAEAPTTZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N5O2/c1-11(2)24(12(3)4)19-15(18(20)21-10-22-19)16(23-24)13-8-7-9-14(25-5)17(13)26-6/h7-12H,1-6H3,(H2,20,21,22)/q+1.
What are the key properties of 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine?
3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine has a molecular weight of 356.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-1,1-di(propan-2-yl)pyrazolo[3,4-d]pyrimidin-1-ium-4-amine is sourced from PubChem (CID 71236416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).