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

C24H24F2N6O3 — CID 58730601

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C1NC(=O)N(c2c(F)cccc2F)c2nc(NCCN(C)C)ncc21
InChIInChI=1S/C24H24F2N6O3/c1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-23(27-9-10-31(2)3)30-21(16)32(24(35)29-19)20-17(25)5-4-6-18(20)26/h4-8,11-12,19H,9-10H2,1-3H3,(H,29,35)(H,33,34)(H,27,28,30)
InChIKeyAJOGHIADSIXLIK-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.69
Rot. Bonds7

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

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid (PubChem CID 58730601) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid
PubChem CID58730601
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C1NC(=O)N(c2c(F)cccc2F)c2nc(NCCN(C)C)ncc21
InChIInChI=1S/C24H24F2N6O3/c1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-23(27-9-10-31(2)3)30-21(16)32(24(35)29-19)20-17(25)5-4-6-18(20)26/h4-8,11-12,19H,9-10H2,1-3H3,(H,29,35)(H,33,34)(H,27,28,30)
InChIKeyAJOGHIADSIXLIK-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-5-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid (CID 58730601) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C1NC(=O)N(c2c(F)cccc2F)c2nc(NCCN(C)C)ncc21.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid?
The InChIKey is AJOGHIADSIXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-23(27-9-10-31(2)3)30-21(16)32(24(35)29-19)20-17(25)5-4-6-18(20)26/h4-8,11-12,19H,9-10H2,1-3H3,(H,29,35)(H,33,34)(H,27,28,30).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid has a molecular weight of 482.49 g/mol, XLogP of 3.69, 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-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 58730601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).