[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol

C12H16N4O+2 — CID 3574746

IUPAC[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol
SMILESCc1nc(N)c(C[n+]2cccc(CO)c2)c[nH+]1
InChIInChI=1S/C12H15N4O/c1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17/h2-6,17H,7-8H2,1H3,(H2,13,14,15)/q+1/p+1
InChIKeyUPDCOTIARDJPMV-UHFFFAOYSA-O
MW232.29 g/mol
LogP-0.39
Rot. Bonds3

About [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol

[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol (PubChem CID 3574746) has the molecular formula C12H16N4O+2 and a molecular weight of 232.29 g/mol. Its IUPAC name is [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol.

Molecular Properties

Compound Name[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol
PubChem CID3574746
Molecular FormulaC12H16N4O+2
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol
SMILESCc1nc(N)c(C[n+]2cccc(CO)c2)c[nH+]1
InChIInChI=1S/C12H15N4O/c1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17/h2-6,17H,7-8H2,1H3,(H2,13,14,15)/q+1/p+1
InChIKeyUPDCOTIARDJPMV-UHFFFAOYSA-O
XLogP-0.39
TPSA77.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride
CID 126456587
2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
CID 100955032
(1-prop-2-ynylpyridin-1-ium-3-yl)methanol
CID 163519136
(1-tetradecylpyridin-1-ium-3-yl)methanol
CID 11760839
1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine
CID 3517262
[1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide
CID 72720591
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine
CID 4747340
2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
CID 44890109
3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
CID 24787457
(1-ethylpyridin-1-ium-3-yl)methanethiol
CID 123188716
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
CID 21333644

Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol?
The IUPAC name of [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol (CID 3574746) is [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol.
What is the SMILES notation for [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol?
The canonical SMILES for [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol is Cc1nc(N)c(C[n+]2cccc(CO)c2)c[nH+]1.
What is the InChIKey of [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol?
The InChIKey is UPDCOTIARDJPMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N4O/c1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17/h2-6,17H,7-8H2,1H3,(H2,13,14,15)/q+1/p+1.
What are the key properties of [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol?
[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol has a molecular weight of 232.29 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]pyridin-1-ium-3-yl]methanol is sourced from PubChem (CID 3574746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).