5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C17H16BrClN4O4 — CID 24967139

IUPAC5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2Cl)c2c(=O)n(C[C@H](O)CO)cnc21
InChIInChI=1S/C17H16BrClN4O4/c1-22-14(26)5-13(21-12-3-2-9(18)4-11(12)19)15-16(22)20-8-23(17(15)27)6-10(25)7-24/h2-5,8,10,21,24-25H,6-7H2,1H3/t10-/m0/s1
InChIKeyZKDLJVXWGSBZMY-JTQLQIEISA-N
MW455.70 g/mol
LogP1.61
Rot. Bonds5

About 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24967139) has the molecular formula C17H16BrClN4O4 and a molecular weight of 455.70 g/mol. Its IUPAC name is 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID24967139
Molecular FormulaC17H16BrClN4O4
Molecular Weight455.70 g/mol
Exact Mass454.00
IUPAC Name5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2Cl)c2c(=O)n(C[C@H](O)CO)cnc21
InChIInChI=1S/C17H16BrClN4O4/c1-22-14(26)5-13(21-12-3-2-9(18)4-11(12)19)15-16(22)20-8-23(17(15)27)6-10(25)7-24/h2-5,8,10,21,24-25H,6-7H2,1H3/t10-/m0/s1
InChIKeyZKDLJVXWGSBZMY-JTQLQIEISA-N
XLogP1.61
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.70
LogP ≤ 51.61
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-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24967139) is 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)cc(Nc2ccc(Br)cc2Cl)c2c(=O)n(C[C@H](O)CO)cnc21.
What is the InChIKey of 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ZKDLJVXWGSBZMY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16BrClN4O4/c1-22-14(26)5-13(21-12-3-2-9(18)4-11(12)19)15-16(22)20-8-23(17(15)27)6-10(25)7-24/h2-5,8,10,21,24-25H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of 5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 455.70 g/mol, XLogP of 1.61, 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-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24967139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).