3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

C22H16FN3O4 — CID 18569469

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16FN3O4/c23-16-6-3-14(4-7-16)11-25-17-2-1-9-24-20(17)21(27)26(22(25)28)12-15-5-8-18-19(10-15)30-13-29-18/h1-10H,11-13H2
InChIKeyLWXUJJFQCRIUOK-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.52
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 18569469) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID18569469
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16FN3O4/c23-16-6-3-14(4-7-16)11-25-17-2-1-9-24-20(17)21(27)26(22(25)28)12-15-5-8-18-19(10-15)30-13-29-18/h1-10H,11-13H2
InChIKeyLWXUJJFQCRIUOK-UHFFFAOYSA-N
XLogP2.52
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (CID 18569469) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LWXUJJFQCRIUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c23-16-6-3-14(4-7-16)11-25-17-2-1-9-24-20(17)21(27)26(22(25)28)12-15-5-8-18-19(10-15)30-13-29-18/h1-10H,11-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 405.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18569469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).