2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid

C13H15N3O3 — CID 67238302

IUPAC2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1.Nc1nccc(=O)[nH]1
InChIInChI=1S/C9H10O2.C4H5N3O/c1-6-3-4-8(9(10)11)7(2)5-6;5-4-6-2-1-3(8)7-4/h3-5H,1-2H3,(H,10,11);1-2H,(H3,5,6,7,8)
InChIKeyZMRFVGFBMAGZTL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.35
Rot. Bonds1

About 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid

2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid (PubChem CID 67238302) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid
PubChem CID67238302
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1.Nc1nccc(=O)[nH]1
InChIInChI=1S/C9H10O2.C4H5N3O/c1-6-3-4-8(9(10)11)7(2)5-6;5-4-6-2-1-3(8)7-4/h3-5H,1-2H3,(H,10,11);1-2H,(H3,5,6,7,8)
InChIKeyZMRFVGFBMAGZTL-UHFFFAOYSA-N
XLogP1.35
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid?
The IUPAC name of 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid (CID 67238302) is 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid.
What is the SMILES notation for 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid?
The canonical SMILES for 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid is Cc1ccc(C(=O)O)c(C)c1.Nc1nccc(=O)[nH]1.
What is the InChIKey of 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid?
The InChIKey is ZMRFVGFBMAGZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C4H5N3O/c1-6-3-4-8(9(10)11)7(2)5-6;5-4-6-2-1-3(8)7-4/h3-5H,1-2H3,(H,10,11);1-2H,(H3,5,6,7,8).
What are the key properties of 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid?
2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1H-pyrimidin-6-one;2,4-dimethylbenzoic acid is sourced from PubChem (CID 67238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).