4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 106499175

IUPAC4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nccc(CNCC2(O)CCC(C(=O)O)CC2)n1
InChIInChI=1S/C14H21N3O3/c1-10-16-7-4-12(17-10)8-15-9-14(20)5-2-11(3-6-14)13(18)19/h4,7,11,15,20H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyQNWHOEMEKHDGMP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.88
Rot. Bonds5

About 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499175) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499175
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nccc(CNCC2(O)CCC(C(=O)O)CC2)n1
InChIInChI=1S/C14H21N3O3/c1-10-16-7-4-12(17-10)8-15-9-14(20)5-2-11(3-6-14)13(18)19/h4,7,11,15,20H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyQNWHOEMEKHDGMP-UHFFFAOYSA-N
XLogP0.88
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20250268854, Example 136
CID 167496394
4-Methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 64584093
4-[[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526019
4-[2-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672514
Ethyl 4-hydroxy-4-[(pyrimidin-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 68485356
1-Ethyl-4-hydroxy-4-[(pyrimidin-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 68485358
4-Hydroxy-4-[(pyrimidin-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 68486954
5,5-Dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid
CID 175558823
1-[[(2-Methylpyrimidin-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 54901974
3-Methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 55154187
2-[(2-Methylpyrimidin-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61015752
1-[(2-Methylpyrimidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61869196

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106499175) is 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1nccc(CNCC2(O)CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QNWHOEMEKHDGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-16-7-4-12(17-10)8-15-9-14(20)5-2-11(3-6-14)13(18)19/h4,7,11,15,20H,2-3,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).