4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol

C21H24FN5O2 — CID 69106721

IUPAC4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol
SMILESCNc1ccnc(-c2c(-c3ccc(F)cc3)ncn2C2(C)CCC(O)(O)CC2)n1
InChIInChI=1S/C21H24FN5O2/c1-20(8-10-21(28,29)11-9-20)27-13-25-17(14-3-5-15(22)6-4-14)18(27)19-24-12-7-16(23-2)26-19/h3-7,12-13,28-29H,8-11H2,1-2H3,(H,23,24,26)
InChIKeySXRYTWYYWMIAMU-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.16
Rot. Bonds4

About 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol

4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol (PubChem CID 69106721) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol
PubChem CID69106721
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol
SMILESCNc1ccnc(-c2c(-c3ccc(F)cc3)ncn2C2(C)CCC(O)(O)CC2)n1
InChIInChI=1S/C21H24FN5O2/c1-20(8-10-21(28,29)11-9-20)27-13-25-17(14-3-5-15(22)6-4-14)18(27)19-24-12-7-16(23-2)26-19/h3-7,12-13,28-29H,8-11H2,1-2H3,(H,23,24,26)
InChIKeySXRYTWYYWMIAMU-UHFFFAOYSA-N
XLogP3.16
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol?
The IUPAC name of 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol (CID 69106721) is 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol?
The canonical SMILES for 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol is CNc1ccnc(-c2c(-c3ccc(F)cc3)ncn2C2(C)CCC(O)(O)CC2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol?
The InChIKey is SXRYTWYYWMIAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-20(8-10-21(28,29)11-9-20)27-13-25-17(14-3-5-15(22)6-4-14)18(27)19-24-12-7-16(23-2)26-19/h3-7,12-13,28-29H,8-11H2,1-2H3,(H,23,24,26).
What are the key properties of 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol?
4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol has a molecular weight of 397.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-5-[4-(methylamino)pyrimidin-2-yl]imidazol-1-yl]-4-methylcyclohexane-1,1-diol is sourced from PubChem (CID 69106721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).