1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride

C12H14ClN3 — CID 67837840

IUPAC1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride
SMILESCC[n+]1cccnc1Nc1ccccc1.[Cl-]
InChIInChI=1S/C12H13N3.ClH/c1-2-15-10-6-9-13-12(15)14-11-7-4-3-5-8-11;/h3-10H,2H2,1H3;1H
InChIKeyMBJDKPPAUIAHRP-UHFFFAOYSA-N
MW235.72 g/mol
LogP-0.86
Rot. Bonds3

About 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride

1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride (PubChem CID 67837840) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride.

Molecular Properties

Compound Name1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride
PubChem CID67837840
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride
SMILESCC[n+]1cccnc1Nc1ccccc1.[Cl-]
InChIInChI=1S/C12H13N3.ClH/c1-2-15-10-6-9-13-12(15)14-11-7-4-3-5-8-11;/h3-10H,2H2,1H3;1H
InChIKeyMBJDKPPAUIAHRP-UHFFFAOYSA-N
XLogP-0.86
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-phenylaniline;2-pyridin-2-ylpyridine
CID 175252376
3-(1-ethylpyridin-1-ium-2-yl)-N-phenylpropanamide
CID 4543861
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 21128058
2,6-diethyl-N-phenylaniline
CID 45095580
1-(2-anilinopyrimidin-4-yl)propan-1-one
CID 10198463
N-(2-anilinophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
CID 19993624
5,8-diethyl-2-N,3-N-diphenylquinoxaline-2,3-diamine
CID 118870853
2-N,3-N-diphenylpyridine-2,3-diamine
CID 161485713
2-anilinopyridin-3-ol
CID 13314045
2-(2-anilino-3-pyridinyl)acetaldehyde
CID 87549349
azane;N-phenylaniline
CID 67074378
2-[[(3-anilino-2-pyridinyl)-methylamino]-methylamino]-N-phenylpyridin-3-amine
CID 129150933

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride?
The IUPAC name of 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride (CID 67837840) is 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride.
What is the SMILES notation for 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride?
The canonical SMILES for 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride is CC[n+]1cccnc1Nc1ccccc1.[Cl-].
What is the InChIKey of 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride?
The InChIKey is MBJDKPPAUIAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3.ClH/c1-2-15-10-6-9-13-12(15)14-11-7-4-3-5-8-11;/h3-10H,2H2,1H3;1H.
What are the key properties of 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride?
1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride has a molecular weight of 235.72 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride is sourced from PubChem (CID 67837840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).