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

C25H28F2N6O — CID 10139843

IUPAC2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CCNc1nc(-c2ccccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C25H28F2N6O/c1-4-32(5-2)14-13-28-24-30-21(17-10-7-6-9-16(17)3)18-15-29-25(34)33(23(18)31-24)22-19(26)11-8-12-20(22)27/h6-12H,4-5,13-15H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyITCXGNOGLOWIDP-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.85
Rot. Bonds8

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

2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10139843) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10139843
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CCNc1nc(-c2ccccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C25H28F2N6O/c1-4-32(5-2)14-13-28-24-30-21(17-10-7-6-9-16(17)3)18-15-29-25(34)33(23(18)31-24)22-19(26)11-8-12-20(22)27/h6-12H,4-5,13-15H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyITCXGNOGLOWIDP-UHFFFAOYSA-N
XLogP4.85
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10139843) is 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CCN(CC)CCNc1nc(-c2ccccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is ITCXGNOGLOWIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-4-32(5-2)14-13-28-24-30-21(17-10-7-6-9-16(17)3)18-15-29-25(34)33(23(18)31-24)22-19(26)11-8-12-20(22)27/h6-12H,4-5,13-15H2,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 466.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-8-(2,6-difluorophenyl)-4-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).