4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid

C14H21N3O2 — CID 114131379

IUPAC4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC1CCCC(CNCc2ncncc2C(=O)O)C1
InChIInChI=1S/C14H21N3O2/c1-10-3-2-4-11(5-10)6-15-8-13-12(14(18)19)7-16-9-17-13/h7,9-11,15H,2-6,8H2,1H3,(H,18,19)
InChIKeyCKONZGYLESPFOD-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.09
Rot. Bonds5

About 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid

4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 114131379) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID114131379
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC1CCCC(CNCc2ncncc2C(=O)O)C1
InChIInChI=1S/C14H21N3O2/c1-10-3-2-4-11(5-10)6-15-8-13-12(14(18)19)7-16-9-17-13/h7,9-11,15H,2-6,8H2,1H3,(H,18,19)
InChIKeyCKONZGYLESPFOD-UHFFFAOYSA-N
XLogP2.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid (CID 114131379) is 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid is CC1CCCC(CNCc2ncncc2C(=O)O)C1.
What is the InChIKey of 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is CKONZGYLESPFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-3-2-4-11(5-10)6-15-8-13-12(14(18)19)7-16-9-17-13/h7,9-11,15H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114131379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).