4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C20H24F2N4O2 — CID 91075793

IUPAC4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC2(c3cccc(F)c3F)CCC(C(=O)O)CC2)cc(N(C)C)n1
InChIInChI=1S/C20H24F2N4O2/c1-12-23-16(11-17(24-12)26(2)3)25-20(9-7-13(8-10-20)19(27)28)14-5-4-6-15(21)18(14)22/h4-6,11,13H,7-10H2,1-3H3,(H,27,28)(H,23,24,25)
InChIKeyLSLJOGQKZRFZAT-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.71
Rot. Bonds5

About 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 91075793) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID91075793
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC2(c3cccc(F)c3F)CCC(C(=O)O)CC2)cc(N(C)C)n1
InChIInChI=1S/C20H24F2N4O2/c1-12-23-16(11-17(24-12)26(2)3)25-20(9-7-13(8-10-20)19(27)28)14-5-4-6-15(21)18(14)22/h4-6,11,13H,7-10H2,1-3H3,(H,27,28)(H,23,24,25)
InChIKeyLSLJOGQKZRFZAT-UHFFFAOYSA-N
XLogP3.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 91075793) is 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is Cc1nc(NC2(c3cccc(F)c3F)CCC(C(=O)O)CC2)cc(N(C)C)n1.
What is the InChIKey of 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LSLJOGQKZRFZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-12-23-16(11-17(24-12)26(2)3)25-20(9-7-13(8-10-20)19(27)28)14-5-4-6-15(21)18(14)22/h4-6,11,13H,7-10H2,1-3H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91075793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).