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

C24H24F2N6O3 — CID 11950999

IUPAC4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C24H24F2N6O3/c1-13-11-14(22(33)34)7-8-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30)
InChIKeyPLUIUMYKZLROKX-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.76
Rot. Bonds7

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

4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid (PubChem CID 11950999) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 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]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid
PubChem CID11950999
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C24H24F2N6O3/c1-13-11-14(22(33)34)7-8-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30)
InChIKeyPLUIUMYKZLROKX-UHFFFAOYSA-N
XLogP3.76
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.76
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]-3-methylbenzoic 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]-3-methylbenzoic acid (CID 11950999) is 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic 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]-3-methylbenzoic 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]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
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]-3-methylbenzoic acid?
The InChIKey is PLUIUMYKZLROKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-13-11-14(22(33)34)7-8-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30).
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]-3-methylbenzoic acid?
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid has a molecular weight of 482.49 g/mol, XLogP of 3.76, 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]-3-methylbenzoic acid is sourced from PubChem (CID 11950999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).