8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C21H17F3N4O2 — CID 10158702

IUPAC8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCOc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C21H17F3N4O2/c1-3-30-20-26-17(13-8-7-12(22)9-11(13)2)14-10-25-21(29)28(19(14)27-20)18-15(23)5-4-6-16(18)24/h4-9H,3,10H2,1-2H3,(H,25,29)
InChIKeyHURHZCBUJLSHOW-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.63
Rot. Bonds4

About 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10158702) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10158702
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCOc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C21H17F3N4O2/c1-3-30-20-26-17(13-8-7-12(22)9-11(13)2)14-10-25-21(29)28(19(14)27-20)18-15(23)5-4-6-16(18)24/h4-9H,3,10H2,1-2H3,(H,25,29)
InChIKeyHURHZCBUJLSHOW-UHFFFAOYSA-N
XLogP4.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10158702) is 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CCOc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is HURHZCBUJLSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-3-30-20-26-17(13-8-7-12(22)9-11(13)2)14-10-25-21(29)28(19(14)27-20)18-15(23)5-4-6-16(18)24/h4-9H,3,10H2,1-2H3,(H,25,29).
What are the key properties of 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 414.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-2-ethoxy-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10158702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).