1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione

C22H16Cl4F4N2O3 — CID 123862604

IUPAC1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1cc(O)n(CCC(F)(F)c2ccc(Cl)c(Cl)c2)c(=O)n1CCC(F)(F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl4F4N2O3/c23-14-3-1-12(9-16(14)25)21(27,28)5-7-31-18(33)11-19(34)32(20(31)35)8-6-22(29,30)13-2-4-15(24)17(26)10-13/h1-4,9-11,33H,5-8H2
InChIKeyPRPQHXNPGSSHBO-UHFFFAOYSA-N
MW574.19 g/mol
LogP6.69
Rot. Bonds8

About 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione

1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 123862604) has the molecular formula C22H16Cl4F4N2O3 and a molecular weight of 574.19 g/mol. Its IUPAC name is 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID123862604
Molecular FormulaC22H16Cl4F4N2O3
Molecular Weight574.19 g/mol
Exact Mass571.99
IUPAC Name1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1cc(O)n(CCC(F)(F)c2ccc(Cl)c(Cl)c2)c(=O)n1CCC(F)(F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl4F4N2O3/c23-14-3-1-12(9-16(14)25)21(27,28)5-7-31-18(33)11-19(34)32(20(31)35)8-6-22(29,30)13-2-4-15(24)17(26)10-13/h1-4,9-11,33H,5-8H2
InChIKeyPRPQHXNPGSSHBO-UHFFFAOYSA-N
XLogP6.69
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.19
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione (CID 123862604) is 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione is O=c1cc(O)n(CCC(F)(F)c2ccc(Cl)c(Cl)c2)c(=O)n1CCC(F)(F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PRPQHXNPGSSHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl4F4N2O3/c23-14-3-1-12(9-16(14)25)21(27,28)5-7-31-18(33)11-19(34)32(20(31)35)8-6-22(29,30)13-2-4-15(24)17(26)10-13/h1-4,9-11,33H,5-8H2.
What are the key properties of 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione?
1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 574.19 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(3,4-dichlorophenyl)-3,3-difluoropropyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 123862604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).