5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid

C13H17N3O2 — CID 114410079

IUPAC5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(N2CC=CCC2)c(C(=O)O)n1
InChIInChI=1S/C13H17N3O2/c1-9(2)12-14-8-10(11(15-12)13(17)18)16-6-4-3-5-7-16/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)
InChIKeyOYTDAXCDXYYEKW-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.06
Rot. Bonds3

About 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 114410079) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID114410079
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(N2CC=CCC2)c(C(=O)O)n1
InChIInChI=1S/C13H17N3O2/c1-9(2)12-14-8-10(11(15-12)13(17)18)16-6-4-3-5-7-16/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)
InChIKeyOYTDAXCDXYYEKW-UHFFFAOYSA-N
XLogP2.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 79180616
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63539546
5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086332
5-(3-aminopiperidin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087226
2-propan-2-yl-5-(4-propylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 62204554
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 79929639
5-(4-ethyl-3-methylpiperazin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63620885
2-propan-2-yl-5-(2,2,6-trimethylmorpholin-4-yl)pyrimidine-4-carboxylic acid
CID 62088306
5-(3,3-dimethylmorpholin-4-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088471
2-propan-2-yl-5-(2-propylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 83044088
5-cyclohexyloxy-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085600
5-[(2,2-dimethylcyclopropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087944

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 114410079) is 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(N2CC=CCC2)c(C(=O)O)n1.
What is the InChIKey of 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is OYTDAXCDXYYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)12-14-8-10(11(15-12)13(17)18)16-6-4-3-5-7-16/h3-4,8-9H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 114410079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).