3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide

C24H25F2N7O2 — CID 59208041

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C24H25F2N7O2/c1-27-22(34)15-7-4-6-14(12-15)19-16-13-29-24(35)33(20-17(25)8-5-9-18(20)26)21(16)31-23(30-19)28-10-11-32(2)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,29,35)(H,28,30,31)
InChIKeyQUHVJXZMXUVXGK-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.12
Rot. Bonds7

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide (PubChem CID 59208041) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide
PubChem CID59208041
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C24H25F2N7O2/c1-27-22(34)15-7-4-6-14(12-15)19-16-13-29-24(35)33(20-17(25)8-5-9-18(20)26)21(16)31-23(30-19)28-10-11-32(2)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,29,35)(H,28,30,31)
InChIKeyQUHVJXZMXUVXGK-UHFFFAOYSA-N
XLogP3.12
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide (CID 59208041) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide?
The InChIKey is QUHVJXZMXUVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-27-22(34)15-7-4-6-14(12-15)19-16-13-29-24(35)33(20-17(25)8-5-9-18(20)26)21(16)31-23(30-19)28-10-11-32(2)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,29,35)(H,28,30,31).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide has a molecular weight of 481.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 59208041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).