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

C17H15BrF2N4O4 — CID 24963250

IUPAC5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIInChI=1S/C17H15BrF2N4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(20)17(23)28)22-11-3-2-8(18)4-10(11)19/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
InChIKeyBXCRAKOLCBQVDO-SECBINFHSA-N
MW457.23 g/mol
LogP1.23
Rot. Bonds5

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

5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24963250) has the molecular formula C17H15BrF2N4O4 and a molecular weight of 457.23 g/mol. Its IUPAC name is 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID24963250
Molecular FormulaC17H15BrF2N4O4
Molecular Weight457.23 g/mol
Exact Mass456.02
IUPAC Name5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIInChI=1S/C17H15BrF2N4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(20)17(23)28)22-11-3-2-8(18)4-10(11)19/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
InChIKeyBXCRAKOLCBQVDO-SECBINFHSA-N
XLogP1.23
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24963250) is 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21.
What is the InChIKey of 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BXCRAKOLCBQVDO-SECBINFHSA-N. The full InChI is InChI=1S/C17H15BrF2N4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(20)17(23)28)22-11-3-2-8(18)4-10(11)19/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1.
What are the key properties of 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 457.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluoroanilino)-3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24963250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).