6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine

C18H22N5O+ — CID 72889625

IUPAC6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine
SMILESCCC1=C(C)C=[N+]=C(NCc2cn[nH]c2-c2ccc(OC)cc2)N1
InChIInChI=1S/C18H21N5O/c1-4-16-12(2)9-19-18(22-16)20-10-14-11-21-23-17(14)13-5-7-15(24-3)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,19,20,21,22,23)/p+1
InChIKeyGPTDOCHXCHBFHI-UHFFFAOYSA-O
MW324.41 g/mol
LogP1.96
Rot. Bonds5

About 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine

6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine (PubChem CID 72889625) has the molecular formula C18H22N5O+ and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine.

Molecular Properties

Compound Name6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine
PubChem CID72889625
Molecular FormulaC18H22N5O+
Molecular Weight324.41 g/mol
Exact Mass324.18
IUPAC Name6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine
SMILESCCC1=C(C)C=[N+]=C(NCc2cn[nH]c2-c2ccc(OC)cc2)N1
InChIInChI=1S/C18H21N5O/c1-4-16-12(2)9-19-18(22-16)20-10-14-11-21-23-17(14)13-5-7-15(24-3)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,19,20,21,22,23)/p+1
InChIKeyGPTDOCHXCHBFHI-UHFFFAOYSA-O
XLogP1.96
TPSA76.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]pyridin-2-amine
CID 75517162
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CID 42512816
2-(4-methoxyphenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 17450711
1-methoxy-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 111425263
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 86913988
4-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]aniline
CID 112839432
1-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]butan-2-amine
CID 170888752
N-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]-1-phenylcyclopropan-1-amine
CID 42098289
1-ethyl-4-methoxybenzene;(5-phenyl-1H-pyrazol-4-yl)methanamine
CID 143794069
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]acetamide
CID 91829160
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 70772191
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94514892

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine?
The IUPAC name of 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine (CID 72889625) is 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine.
What is the SMILES notation for 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine?
The canonical SMILES for 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine is CCC1=C(C)C=[N+]=C(NCc2cn[nH]c2-c2ccc(OC)cc2)N1.
What is the InChIKey of 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine?
The InChIKey is GPTDOCHXCHBFHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O/c1-4-16-12(2)9-19-18(22-16)20-10-14-11-21-23-17(14)13-5-7-15(24-3)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,19,20,21,22,23)/p+1.
What are the key properties of 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine?
6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine has a molecular weight of 324.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-1H-pyrimidin-3-ium-2-amine is sourced from PubChem (CID 72889625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).