4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid

C13H19N3O4 — CID 136959182

IUPAC4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1cc(=O)[nH]c(C)n1)C1COCC1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-3-4-16(10-7-20-6-9(10)13(18)19)11-5-12(17)15-8(2)14-11/h5,9-10H,3-4,6-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyHJGPAYNDOZNBCV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.39
Rot. Bonds5

About 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid

4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 136959182) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
PubChem CID136959182
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1cc(=O)[nH]c(C)n1)C1COCC1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-3-4-16(10-7-20-6-9(10)13(18)19)11-5-12(17)15-8(2)14-11/h5,9-10H,3-4,6-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyHJGPAYNDOZNBCV-UHFFFAOYSA-N
XLogP0.39
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-ethoxypyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66319006
4-[(5-carbamoyl-2-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66253038
4-[(4-chloro-1,3-thiazol-2-yl)-propylamino]oxolane-3-carboxylic acid
CID 83152967
4-[propyl(1,3,4-thiadiazol-2-yl)amino]oxolane-3-carboxylic acid
CID 66252065
4-[ethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66245857
4-[(4-carbamoyl-6-methyl-2-pyridinyl)-ethylamino]oxolane-3-carboxylic acid
CID 114765479
4-[cyclopropylmethyl(propyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136957507
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 103079363
4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66252252
4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
CID 107543056
4-[2-(dimethylamino)ethyl-propylamino]-2-methyl-1H-pyrimidin-6-one
CID 136957646

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid (CID 136959182) is 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid is CCCN(c1cc(=O)[nH]c(C)n1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is HJGPAYNDOZNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-4-16(10-7-20-6-9(10)13(18)19)11-5-12(17)15-8(2)14-11/h5,9-10H,3-4,6-7H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 136959182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).