3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C18H18FIN4O4 — CID 24967882

IUPAC3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21
InChIInChI=1S/C18H18FIN4O4/c1-23-15(27)7-14(22-13-3-2-10(20)6-12(13)19)16-17(23)21-9-24(18(16)28)8-11(26)4-5-25/h2-3,6-7,9,11,22,25-26H,4-5,8H2,1H3/t11-/m0/s1
InChIKeyWPALJTYHKKAQQB-NSHDSACASA-N
MW500.27 g/mol
LogP1.33
Rot. Bonds6

About 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24967882) has the molecular formula C18H18FIN4O4 and a molecular weight of 500.27 g/mol. Its IUPAC name is 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID24967882
Molecular FormulaC18H18FIN4O4
Molecular Weight500.27 g/mol
Exact Mass500.04
IUPAC Name3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21
InChIInChI=1S/C18H18FIN4O4/c1-23-15(27)7-14(22-13-3-2-10(20)6-12(13)19)16-17(23)21-9-24(18(16)28)8-11(26)4-5-25/h2-3,6-7,9,11,22,25-26H,4-5,8H2,1H3/t11-/m0/s1
InChIKeyWPALJTYHKKAQQB-NSHDSACASA-N
XLogP1.33
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24967882) is 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21.
What is the InChIKey of 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is WPALJTYHKKAQQB-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FIN4O4/c1-23-15(27)7-14(22-13-3-2-10(20)6-12(13)19)16-17(23)21-9-24(18(16)28)8-11(26)4-5-25/h2-3,6-7,9,11,22,25-26H,4-5,8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 500.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,4-dihydroxybutyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24967882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).