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

C21H17F3N4O3 — CID 10159761

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(OCCO)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C21H17F3N4O3/c1-11-9-12(22)5-6-13(11)17-14-10-25-21(30)28(18-15(23)3-2-4-16(18)24)19(14)27-20(26-17)31-8-7-29/h2-6,9,29H,7-8,10H2,1H3,(H,25,30)
InChIKeyBGVFXNCOIUGQSS-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.60
Rot. Bonds5

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

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10159761) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10159761
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(OCCO)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C21H17F3N4O3/c1-11-9-12(22)5-6-13(11)17-14-10-25-21(30)28(18-15(23)3-2-4-16(18)24)19(14)27-20(26-17)31-8-7-29/h2-6,9,29H,7-8,10H2,1H3,(H,25,30)
InChIKeyBGVFXNCOIUGQSS-UHFFFAOYSA-N
XLogP3.60
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10159761) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(OCCO)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is BGVFXNCOIUGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-11-9-12(22)5-6-13(11)17-14-10-25-21(30)28(18-15(23)3-2-4-16(18)24)19(14)27-20(26-17)31-8-7-29/h2-6,9,29H,7-8,10H2,1H3,(H,25,30).
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 430.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethoxy)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10159761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).