3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid

C12H17N3O2 — CID 65066829

IUPAC3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2ccncn2)C1
InChIInChI=1S/C12H17N3O2/c16-12(17)9-2-1-3-10(6-9)14-7-11-4-5-13-8-15-11/h4-5,8-10,14H,1-3,6-7H2,(H,16,17)
InChIKeyHTHMRFGBQKZQES-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.21
Rot. Bonds4

About 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid

3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 65066829) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID65066829
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2ccncn2)C1
InChIInChI=1S/C12H17N3O2/c16-12(17)9-2-1-3-10(6-9)14-7-11-4-5-13-8-15-11/h4-5,8-10,14H,1-3,6-7H2,(H,16,17)
InChIKeyHTHMRFGBQKZQES-UHFFFAOYSA-N
XLogP1.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methyl-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 114699082
3-phenyl-N-(pyrimidin-4-ylmethyl)cyclobutan-1-amine
CID 114110664
3-[(3-methyl-2-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 112650858
3-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylamino]cyclohexane-1-carboxylic acid
CID 63042810
N-(pyrimidin-4-ylmethyl)oxan-3-amine
CID 63360348
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 63042984
1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine
CID 62760025
3-(2-pyridin-2-ylethylamino)cyclohexane-1-carboxylic acid
CID 63043512
3,3-dimethyl-N-(pyrimidin-4-ylmethyl)cyclobutan-1-amine
CID 131092034
4-(pyrimidin-4-ylmethylamino)pyrrolidin-2-one
CID 106182416
N-(pyrimidin-4-ylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 62747106
3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid (CID 65066829) is 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2ccncn2)C1.
What is the InChIKey of 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is HTHMRFGBQKZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12(17)9-2-1-3-10(6-9)14-7-11-4-5-13-8-15-11/h4-5,8-10,14H,1-3,6-7H2,(H,16,17).
What are the key properties of 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid?
3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65066829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).