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

C23H22Cl2N2O2 — CID 66549880

IUPAC5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C23H22Cl2N2O2/c24-18-11-10-17(20(25)13-18)12-19-21(26-23(29)27-22(19)28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,10-11,13,15-16H,6-9,12H2,(H2,26,27,28,29)
InChIKeyXKNKJFGPZIVCTA-UHFFFAOYSA-N
MW429.35 g/mol
LogP5.40
Rot. Bonds4

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

5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (PubChem CID 66549880) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
PubChem CID66549880
Molecular FormulaC23H22Cl2N2O2
Molecular Weight429.35 g/mol
Exact Mass428.11
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C23H22Cl2N2O2/c24-18-11-10-17(20(25)13-18)12-19-21(26-23(29)27-22(19)28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,10-11,13,15-16H,6-9,12H2,(H2,26,27,28,29)
InChIKeyXKNKJFGPZIVCTA-UHFFFAOYSA-N
XLogP5.40
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (CID 66549880) is 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ccc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XKNKJFGPZIVCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c24-18-11-10-17(20(25)13-18)12-19-21(26-23(29)27-22(19)28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,10-11,13,15-16H,6-9,12H2,(H2,26,27,28,29).
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 429.35 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66549880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).