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

C24H31Cl2N8O2+ — CID 126456587

IUPACbis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride
SMILESCc1ncc(C[n+]2cccc(CO)c2)c(N)n1.Cc1ncc(C[n+]2cccc(CO)c2)c(N)n1.Cl.[Cl-]
InChIInChI=1S/2C12H15N4O.2ClH/c2*1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17;;/h2*2-6,17H,7-8H2,1H3,(H2,13,14,15);2*1H/q2*+1;;/p-1
InChIKeyHDNODVCZZPPITK-UHFFFAOYSA-M
MW534.47 g/mol
LogP-2.18
Rot. Bonds6

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

bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride (PubChem CID 126456587) has the molecular formula C24H31Cl2N8O2+ and a molecular weight of 534.47 g/mol. Its IUPAC name is bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride.

Molecular Properties

Compound Namebis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride
PubChem CID126456587
Molecular FormulaC24H31Cl2N8O2+
Molecular Weight534.47 g/mol
Exact Mass533.19
IUPAC Namebis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride
SMILESCc1ncc(C[n+]2cccc(CO)c2)c(N)n1.Cc1ncc(C[n+]2cccc(CO)c2)c(N)n1.Cl.[Cl-]
InChIInChI=1S/2C12H15N4O.2ClH/c2*1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17;;/h2*2-6,17H,7-8H2,1H3,(H2,13,14,15);2*1H/q2*+1;;/p-1
InChIKeyHDNODVCZZPPITK-UHFFFAOYSA-M
XLogP-2.18
TPSA151.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride?
The IUPAC name of bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride (CID 126456587) is bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride.
What is the SMILES notation for bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride?
The canonical SMILES for bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride is Cc1ncc(C[n+]2cccc(CO)c2)c(N)n1.Cc1ncc(C[n+]2cccc(CO)c2)c(N)n1.Cl.[Cl-].
What is the InChIKey of bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride?
The InChIKey is HDNODVCZZPPITK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H15N4O.2ClH/c2*1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17;;/h2*2-6,17H,7-8H2,1H3,(H2,13,14,15);2*1H/q2*+1;;/p-1.
What are the key properties of bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride?
bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride has a molecular weight of 534.47 g/mol, XLogP of -2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride is sourced from PubChem (CID 126456587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).