5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C16H13BrClFN4O5 — CID 59334446

IUPAC5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)c(Cl)c(Nc2ccc(Br)cc2F)c2c(=O)n(O[C@@H](O)CO)cnc21
InChIInChI=1S/C16H13BrClFN4O5/c1-22-14-11(15(26)23(6-20-14)28-10(25)5-24)13(12(18)16(22)27)21-9-3-2-7(17)4-8(9)19/h2-4,6,10,21,24-25H,5H2,1H3/t10-/m1/s1
InChIKeyDHWGVEXQEPVLEI-SNVBAGLBSA-N
MW475.66 g/mol
LogP1.13
Rot. Bonds5

About 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 59334446) has the molecular formula C16H13BrClFN4O5 and a molecular weight of 475.66 g/mol. Its IUPAC name is 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID59334446
Molecular FormulaC16H13BrClFN4O5
Molecular Weight475.66 g/mol
Exact Mass473.97
IUPAC Name5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)c(Cl)c(Nc2ccc(Br)cc2F)c2c(=O)n(O[C@@H](O)CO)cnc21
InChIInChI=1S/C16H13BrClFN4O5/c1-22-14-11(15(26)23(6-20-14)28-10(25)5-24)13(12(18)16(22)27)21-9-3-2-7(17)4-8(9)19/h2-4,6,10,21,24-25H,5H2,1H3/t10-/m1/s1
InChIKeyDHWGVEXQEPVLEI-SNVBAGLBSA-N
XLogP1.13
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24967881
3-(1,3-dihydroxypropan-2-yl)-6-fluoro-5-(2-fluoro-4-methylanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 143711351
6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 144762838
5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24967139
N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide
CID 67065922
5-(2-fluoro-4-methylanilino)-6,8-dimethyl-3-propan-2-ylpyrido[2,3-d]pyrimidine-4,7-dione
CID 143711343
3-(2-aminoethoxy)-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24966788
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916398
3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 58191935
4-(4-bromo-2-fluoroanilino)-3-fluoro-1,5-dimethylpyridin-2-one
CID 90144048
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 59334446) is 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)c(Cl)c(Nc2ccc(Br)cc2F)c2c(=O)n(O[C@@H](O)CO)cnc21.
What is the InChIKey of 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is DHWGVEXQEPVLEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13BrClFN4O5/c1-22-14-11(15(26)23(6-20-14)28-10(25)5-24)13(12(18)16(22)27)21-9-3-2-7(17)4-8(9)19/h2-4,6,10,21,24-25H,5H2,1H3/t10-/m1/s1.
What are the key properties of 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 475.66 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59334446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).