4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid

C13H19N3O2 — CID 83181691

IUPAC4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
SMILESCc1nc(N2CCCC(C)CC2)ncc1C(=O)O
InChIInChI=1S/C13H19N3O2/c1-9-4-3-6-16(7-5-9)13-14-8-11(12(17)18)10(2)15-13/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyMVSOYSCAVDYNGS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds2

About 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid

4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 83181691) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
PubChem CID83181691
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
SMILESCc1nc(N2CCCC(C)CC2)ncc1C(=O)O
InChIInChI=1S/C13H19N3O2/c1-9-4-3-6-16(7-5-9)13-14-8-11(12(17)18)10(2)15-13/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyMVSOYSCAVDYNGS-UHFFFAOYSA-N
XLogP2.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid (CID 83181691) is 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid is Cc1nc(N2CCCC(C)CC2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is MVSOYSCAVDYNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-4-3-6-16(7-5-9)13-14-8-11(12(17)18)10(2)15-13/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid?
4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).