4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C15H22N4O2S — CID 122060202

IUPAC4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(N3CCSCC3)ncn2)CC1
InChIInChI=1S/C15H22N4O2S/c20-15(21)11-1-3-12(4-2-11)18-13-9-14(17-10-16-13)19-5-7-22-8-6-19/h9-12H,1-8H2,(H,20,21)(H,16,17,18)
InChIKeyHYAPXSAZHZJQEF-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.09
Rot. Bonds4

About 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122060202) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122060202
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(N3CCSCC3)ncn2)CC1
InChIInChI=1S/C15H22N4O2S/c20-15(21)11-1-3-12(4-2-11)18-13-9-14(17-10-16-13)19-5-7-22-8-6-19/h9-12H,1-8H2,(H,20,21)(H,16,17,18)
InChIKeyHYAPXSAZHZJQEF-UHFFFAOYSA-N
XLogP2.09
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{1-[6-(Cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl}propanoic acid
CID 90488010
4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride
CID 66902968
4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid
CID 66902969
cis-4-{[6-(Dimethylamino)-2-methylpyrimidin-4-yl]amino}cyclohexanecarboxylic acid
CID 68977354
4-(Pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
CID 61253747
4-[(2-Methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 62785649
4-[[2-(Dimethylamino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 64831225
3-[(3R*,4S*)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72885897
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
CID 72924495
3-[(3R*,4S*)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72933567
(1r,4r)-4-{[6-(Pyrrolidin-1-yl)pyrimidin-4-yl]amino}cyclohexane-1-carboxylic acid
CID 91827801
Methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 91827802

Frequently Asked Questions

What is the IUPAC name of 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122060202) is 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(N3CCSCC3)ncn2)CC1.
What is the InChIKey of 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is HYAPXSAZHZJQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c20-15(21)11-1-3-12(4-2-11)18-13-9-14(17-10-16-13)19-5-7-22-8-6-19/h9-12H,1-8H2,(H,20,21)(H,16,17,18).
What are the key properties of 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).