4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine

C24H28FN5O2S — CID 150655914

IUPAC4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCC3)n2)CC1
InChIInChI=1S/C24H28FN5O2S/c25-18-8-6-17(7-9-18)22-23(30(16-27-22)20-4-2-1-3-5-20)21-10-13-26-24(29-21)28-19-11-14-33(31,32)15-12-19/h6-10,13,16,19-20H,1-5,11-12,14-15H2,(H,26,28,29)
InChIKeyJCVRIXAVGLUKKY-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.64
Rot. Bonds5

About 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine

4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine (PubChem CID 150655914) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine
PubChem CID150655914
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCC3)n2)CC1
InChIInChI=1S/C24H28FN5O2S/c25-18-8-6-17(7-9-18)22-23(30(16-27-22)20-4-2-1-3-5-20)21-10-13-26-24(29-21)28-19-11-14-33(31,32)15-12-19/h6-10,13,16,19-20H,1-5,11-12,14-15H2,(H,26,28,29)
InChIKeyJCVRIXAVGLUKKY-UHFFFAOYSA-N
XLogP4.64
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine (CID 150655914) is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine is O=S1(=O)CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCC3)n2)CC1.
What is the InChIKey of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine?
The InChIKey is JCVRIXAVGLUKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c25-18-8-6-17(7-9-18)22-23(30(16-27-22)20-4-2-1-3-5-20)21-10-13-26-24(29-21)28-19-11-14-33(31,32)15-12-19/h6-10,13,16,19-20H,1-5,11-12,14-15H2,(H,26,28,29).
What are the key properties of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine?
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine has a molecular weight of 469.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 150655914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).