1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione

C19H18ClFN2O4S — CID 56960216

IUPAC1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(-c2cccs2)n(COCc2ccc(Cl)cc2F)c(=O)n(O)c1=O
InChIInChI=1S/C19H18ClFN2O4S/c1-11(2)16-17(15-4-3-7-28-15)22(19(25)23(26)18(16)24)10-27-9-12-5-6-13(20)8-14(12)21/h3-8,11,26H,9-10H2,1-2H3
InChIKeyJJCRSPADODVDMW-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.07
Rot. Bonds6

About 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione

1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione (PubChem CID 56960216) has the molecular formula C19H18ClFN2O4S and a molecular weight of 424.88 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione
PubChem CID56960216
Molecular FormulaC19H18ClFN2O4S
Molecular Weight424.88 g/mol
Exact Mass424.07
IUPAC Name1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(-c2cccs2)n(COCc2ccc(Cl)cc2F)c(=O)n(O)c1=O
InChIInChI=1S/C19H18ClFN2O4S/c1-11(2)16-17(15-4-3-7-28-15)22(19(25)23(26)18(16)24)10-27-9-12-5-6-13(20)8-14(12)21/h3-8,11,26H,9-10H2,1-2H3
InChIKeyJJCRSPADODVDMW-UHFFFAOYSA-N
XLogP4.07
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione (CID 56960216) is 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione is CC(C)c1c(-c2cccs2)n(COCc2ccc(Cl)cc2F)c(=O)n(O)c1=O.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione?
The InChIKey is JJCRSPADODVDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S/c1-11(2)16-17(15-4-3-7-28-15)22(19(25)23(26)18(16)24)10-27-9-12-5-6-13(20)8-14(12)21/h3-8,11,26H,9-10H2,1-2H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione?
1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione has a molecular weight of 424.88 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 56960216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).