bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid

C30H39N9O4S2+2 — CID 158300168

IUPACbis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=C(O)c1cccnc1
InChIInChI=1S/2C12H17N4OS.C6H5NO2/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;8-6(9)5-2-1-3-7-4-5/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1-4H,(H,8,9)/q2*+1;
InChIKeyGMKCMDFMRQDSMH-UHFFFAOYSA-N
MW653.84 g/mol
LogP2.00
Rot. Bonds9

About bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid (PubChem CID 158300168) has the molecular formula C30H39N9O4S2+2 and a molecular weight of 653.84 g/mol. Its IUPAC name is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid
PubChem CID158300168
Molecular FormulaC30H39N9O4S2+2
Molecular Weight653.84 g/mol
Exact Mass653.26
IUPAC Namebis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=C(O)c1cccnc1
InChIInChI=1S/2C12H17N4OS.C6H5NO2/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;8-6(9)5-2-1-3-7-4-5/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1-4H,(H,8,9)/q2*+1;
InChIKeyGMKCMDFMRQDSMH-UHFFFAOYSA-N
XLogP2.00
TPSA202.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[3-[5-(hydroxymethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 137635724
2-[8-[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-5-carboxylic acid
CID 137652110
5-Bromo-6-isocyanato-3-methyl-1-[(4-methylphenyl)sulfonyl]-1h-indazole
CID 134147900
[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-[5-(hydroxymethyl)pyrimidin-2-yl]-2-(trifluoromethyl)piperazin-1-yl]methanone
CID 144983944
butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 144984142
[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 144984281
2-[2-Fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 177360510
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium pyridine-3-carboxylate
CID 28372
Thiamine, nicotinate (ester), monohydrochloride
CID 89108
N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 144984143
2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl pyridine-3-carboxylate
CID 89109
Ethyl 4-methyl-2-[[4-(2-pyridin-4-ylethylamino)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 9984049

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid?
The IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid (CID 158300168) is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid.
What is the SMILES notation for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid?
The canonical SMILES for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=C(O)c1cccnc1.
What is the InChIKey of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid?
The InChIKey is GMKCMDFMRQDSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17N4OS.C6H5NO2/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;8-6(9)5-2-1-3-7-4-5/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1-4H,(H,8,9)/q2*+1;.
What are the key properties of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid?
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid has a molecular weight of 653.84 g/mol, XLogP of 2.00, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid is sourced from PubChem (CID 158300168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).