2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine

C15H16N4+2 — CID 847557

IUPAC2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine
SMILESCc1nc(N)c(C[n+]2cccc3ccccc32)c[nH+]1
InChIInChI=1S/C15H15N4/c1-11-17-9-13(15(16)18-11)10-19-8-4-6-12-5-2-3-7-14(12)19/h2-9H,10H2,1H3,(H2,16,17,18)/q+1/p+1
InChIKeySMLKWYSDCXVDHE-UHFFFAOYSA-O
MW252.32 g/mol
LogP1.28
Rot. Bonds2

About 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine

2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine (PubChem CID 847557) has the molecular formula C15H16N4+2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine
PubChem CID847557
Molecular FormulaC15H16N4+2
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine
SMILESCc1nc(N)c(C[n+]2cccc3ccccc32)c[nH+]1
InChIInChI=1S/C15H15N4/c1-11-17-9-13(15(16)18-11)10-19-8-4-6-12-5-2-3-7-14(12)19/h2-9H,10H2,1H3,(H2,16,17,18)/q+1/p+1
InChIKeySMLKWYSDCXVDHE-UHFFFAOYSA-O
XLogP1.28
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.28
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

[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol
CID 3574746
2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
CID 100955032
2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
CID 101392704
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine
CID 4747340
1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium
CID 86056972
1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate
CID 45258147
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-[(2R)-2,3-dibromopropyl]quinolin-1-ium
CID 2308916
1-(2,3-dibromopropyl)quinolin-1-ium
CID 4289107
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine?
The IUPAC name of 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine (CID 847557) is 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine.
What is the SMILES notation for 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine?
The canonical SMILES for 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine is Cc1nc(N)c(C[n+]2cccc3ccccc32)c[nH+]1.
What is the InChIKey of 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine?
The InChIKey is SMLKWYSDCXVDHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N4/c1-11-17-9-13(15(16)18-11)10-19-8-4-6-12-5-2-3-7-14(12)19/h2-9H,10H2,1H3,(H2,16,17,18)/q+1/p+1.
What are the key properties of 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine?
2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine has a molecular weight of 252.32 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(quinolin-1-ium-1-ylmethyl)pyrimidin-1-ium-4-amine is sourced from PubChem (CID 847557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).