4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide

C24H25F2N7O2 — CID 91557535

IUPAC4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide
SMILESCN(C)CCNc1nc(Cc2ccc(C(N)=O)cc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C24H25F2N7O2/c1-32(2)11-10-28-23-30-19(12-14-6-8-15(9-7-14)21(27)34)16-13-29-24(35)33(22(16)31-23)20-17(25)4-3-5-18(20)26/h3-9H,10-13H2,1-2H3,(H2,27,34)(H,29,35)(H,28,30,31)
InChIKeyALYCAGLJGZUZDY-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.78
Rot. Bonds8

About 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide

4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide (PubChem CID 91557535) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide
PubChem CID91557535
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide
SMILESCN(C)CCNc1nc(Cc2ccc(C(N)=O)cc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C24H25F2N7O2/c1-32(2)11-10-28-23-30-19(12-14-6-8-15(9-7-14)21(27)34)16-13-29-24(35)33(22(16)31-23)20-17(25)4-3-5-18(20)26/h3-9H,10-13H2,1-2H3,(H2,27,34)(H,29,35)(H,28,30,31)
InChIKeyALYCAGLJGZUZDY-UHFFFAOYSA-N
XLogP2.78
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide?
The IUPAC name of 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide (CID 91557535) is 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide is CN(C)CCNc1nc(Cc2ccc(C(N)=O)cc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide?
The InChIKey is ALYCAGLJGZUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-32(2)11-10-28-23-30-19(12-14-6-8-15(9-7-14)21(27)34)16-13-29-24(35)33(22(16)31-23)20-17(25)4-3-5-18(20)26/h3-9H,10-13H2,1-2H3,(H2,27,34)(H,29,35)(H,28,30,31).
What are the key properties of 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide?
4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide has a molecular weight of 481.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide is sourced from PubChem (CID 91557535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).