5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione

C22H25FN2O4 — CID 118869698

IUPAC5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione
SMILESCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H25FN2O4/c1-3-13-29-19-10-9-18-20(17(19)14-15-5-7-16(23)8-6-15)21(27)25(11-4-12-26)22(28)24(18)2/h5-10,26H,3-4,11-14H2,1-2H3
InChIKeyOLFIOHLFVSBURD-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.60
Rot. Bonds8

About 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione

5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione (PubChem CID 118869698) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione
PubChem CID118869698
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione
SMILESCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H25FN2O4/c1-3-13-29-19-10-9-18-20(17(19)14-15-5-7-16(23)8-6-15)21(27)25(11-4-12-26)22(28)24(18)2/h5-10,26H,3-4,11-14H2,1-2H3
InChIKeyOLFIOHLFVSBURD-UHFFFAOYSA-N
XLogP2.60
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione (CID 118869698) is 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione is CCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione?
The InChIKey is OLFIOHLFVSBURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-13-29-19-10-9-18-20(17(19)14-15-5-7-16(23)8-6-15)21(27)25(11-4-12-26)22(28)24(18)2/h5-10,26H,3-4,11-14H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione?
5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione has a molecular weight of 400.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propoxyquinazoline-2,4-dione is sourced from PubChem (CID 118869698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).