1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid

C14H23N3O7 — CID 90486342

IUPAC1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid
SMILESCc1cc(=O)n(C)c(=O)n1CCCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C12H21N3O3.C2H2O4/c1-10-9-11(17)14(2)12(18)15(10)7-4-3-5-13-6-8-16;3-1(4)2(5)6/h9,13,16H,3-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAMBLMKLZLHFZHO-UHFFFAOYSA-N
MW345.35 g/mol
LogP-1.63
Rot. Bonds7

About 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid

1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid (PubChem CID 90486342) has the molecular formula C14H23N3O7 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid
PubChem CID90486342
Molecular FormulaC14H23N3O7
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid
SMILESCc1cc(=O)n(C)c(=O)n1CCCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C12H21N3O3.C2H2O4/c1-10-9-11(17)14(2)12(18)15(10)7-4-3-5-13-6-8-16;3-1(4)2(5)6/h9,13,16H,3-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAMBLMKLZLHFZHO-UHFFFAOYSA-N
XLogP-1.63
TPSA150.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid?
The IUPAC name of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid (CID 90486342) is 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid.
What is the SMILES notation for 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid?
The canonical SMILES for 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid is Cc1cc(=O)n(C)c(=O)n1CCCCNCCO.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid?
The InChIKey is AMBLMKLZLHFZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3.C2H2O4/c1-10-9-11(17)14(2)12(18)15(10)7-4-3-5-13-6-8-16;3-1(4)2(5)6/h9,13,16H,3-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid?
1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid has a molecular weight of 345.35 g/mol, XLogP of -1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione;oxalic acid is sourced from PubChem (CID 90486342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).