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

C13H19N3O2 — CID 102974386

IUPAC4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC1CCCN(Cc2ncncc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O2/c1-10-3-2-5-16(6-4-10)8-12-11(13(17)18)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,17,18)
InChIKeyCXJGQPUGQGIFGF-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds3

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

4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974386) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974386
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC1CCCN(Cc2ncncc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O2/c1-10-3-2-5-16(6-4-10)8-12-11(13(17)18)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,17,18)
InChIKeyCXJGQPUGQGIFGF-UHFFFAOYSA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974335
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974192
4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974209
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
CID 102974503
4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974371
4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974511
methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
CID 114198518
4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 114131379
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
CID 107907939
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974092
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid (CID 102974386) is 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid is CC1CCCN(Cc2ncncc2C(=O)O)CC1.
What is the InChIKey of 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is CXJGQPUGQGIFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-3-2-5-16(6-4-10)8-12-11(13(17)18)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).