2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine

C18H25N4O6+ — CID 25027983

IUPAC2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine
SMILESCCCc1ncc(C[n+]2ccccc2C)c(N)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C14H19N4.C4H6O6/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;5-1(3(7)8)2(6)4(9)10/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyQYFNTJROZWRFAZ-UHFFFAOYSA-N
MW393.42 g/mol
LogP-0.47
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine

2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine (PubChem CID 25027983) has the molecular formula C18H25N4O6+ and a molecular weight of 393.42 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine
PubChem CID25027983
Molecular FormulaC18H25N4O6+
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Name2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine
SMILESCCCc1ncc(C[n+]2ccccc2C)c(N)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C14H19N4.C4H6O6/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;5-1(3(7)8)2(6)4(9)10/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyQYFNTJROZWRFAZ-UHFFFAOYSA-N
XLogP-0.47
TPSA170.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine (CID 25027983) is 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine is CCCc1ncc(C[n+]2ccccc2C)c(N)n1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine?
The InChIKey is QYFNTJROZWRFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N4.C4H6O6/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;5-1(3(7)8)2(6)4(9)10/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/q+1;.
What are the key properties of 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine?
2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine has a molecular weight of 393.42 g/mol, XLogP of -0.47, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine is sourced from PubChem (CID 25027983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).