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

C23H22F2N6O3 — CID 11951345

IUPAC4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid
SMILESCN(C)CCNc1nc(-c2ccc(C(=O)O)cc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C23H22F2N6O3/c1-30(2)11-10-26-22-28-18(13-6-8-14(9-7-13)21(32)33)15-12-27-23(34)31(20(15)29-22)19-16(24)4-3-5-17(19)25/h3-9H,10-12H2,1-2H3,(H,27,34)(H,32,33)(H,26,28,29)
InChIKeyJFLHBNJBXATAIL-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.45
Rot. Bonds7

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

4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid (PubChem CID 11951345) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 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]benzoic acid.

Molecular Properties

Compound Name4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid
PubChem CID11951345
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid
SMILESCN(C)CCNc1nc(-c2ccc(C(=O)O)cc2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C23H22F2N6O3/c1-30(2)11-10-26-22-28-18(13-6-8-14(9-7-13)21(32)33)15-12-27-23(34)31(20(15)29-22)19-16(24)4-3-5-17(19)25/h3-9H,10-12H2,1-2H3,(H,27,34)(H,32,33)(H,26,28,29)
InChIKeyJFLHBNJBXATAIL-UHFFFAOYSA-N
XLogP3.45
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.45
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]benzoic acid?
The IUPAC name of 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid (CID 11951345) is 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid.
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]benzoic acid?
The canonical SMILES for 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid is CN(C)CCNc1nc(-c2ccc(C(=O)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]benzoic acid?
The InChIKey is JFLHBNJBXATAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-30(2)11-10-26-22-28-18(13-6-8-14(9-7-13)21(32)33)15-12-27-23(34)31(20(15)29-22)19-16(24)4-3-5-17(19)25/h3-9H,10-12H2,1-2H3,(H,27,34)(H,32,33)(H,26,28,29).
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]benzoic acid?
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]benzoic acid has a molecular weight of 468.46 g/mol, XLogP of 3.45, 7 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]benzoic acid is sourced from PubChem (CID 11951345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).