5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione

C23H22F2N2O2 — CID 66550526

IUPAC5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ccc(F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C23H22F2N2O2/c24-19-11-6-14(13-20(19)25)12-18-21(26-23(29)27-22(18)28)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-6,11,13,16-17H,7-10,12H2,(H2,26,27,28,29)
InChIKeyKBFNWXCFFYOUDT-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.37
Rot. Bonds4

About 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione

5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (PubChem CID 66550526) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
PubChem CID66550526
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ccc(F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C23H22F2N2O2/c24-19-11-6-14(13-20(19)25)12-18-21(26-23(29)27-22(18)28)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-6,11,13,16-17H,7-10,12H2,(H2,26,27,28,29)
InChIKeyKBFNWXCFFYOUDT-UHFFFAOYSA-N
XLogP4.37
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (CID 66550526) is 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ccc(F)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is KBFNWXCFFYOUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c24-19-11-6-14(13-20(19)25)12-18-21(26-23(29)27-22(18)28)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-6,11,13,16-17H,7-10,12H2,(H2,26,27,28,29).
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 396.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66550526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).