8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C23H20F3N5O2 — CID 10297932

IUPAC8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2c(-c3ccc(F)cc3)nc(N3CCC(O)CC3)nc2N1c1c(F)cccc1F
InChIInChI=1S/C23H20F3N5O2/c24-14-6-4-13(5-7-14)19-16-12-27-23(33)31(20-17(25)2-1-3-18(20)26)21(16)29-22(28-19)30-10-8-15(32)9-11-30/h1-7,15,32H,8-12H2,(H,27,33)
InChIKeyNMJBOIADRDHSAF-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.88
Rot. Bonds3

About 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10297932) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10297932
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2c(-c3ccc(F)cc3)nc(N3CCC(O)CC3)nc2N1c1c(F)cccc1F
InChIInChI=1S/C23H20F3N5O2/c24-14-6-4-13(5-7-14)19-16-12-27-23(33)31(20-17(25)2-1-3-18(20)26)21(16)29-22(28-19)30-10-8-15(32)9-11-30/h1-7,15,32H,8-12H2,(H,27,33)
InChIKeyNMJBOIADRDHSAF-UHFFFAOYSA-N
XLogP3.88
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.88
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-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10297932) is 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is O=C1NCc2c(-c3ccc(F)cc3)nc(N3CCC(O)CC3)nc2N1c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is NMJBOIADRDHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-14-6-4-13(5-7-14)19-16-12-27-23(33)31(20-17(25)2-1-3-18(20)26)21(16)29-22(28-19)30-10-8-15(32)9-11-30/h1-7,15,32H,8-12H2,(H,27,33).
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 455.44 g/mol, XLogP of 3.88, 3 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-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10297932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).