3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one

C18H18FIN4O4 — CID 89256850

IUPAC3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one
SMILESC=C1c2c(Nc3ccc(I)cc3F)cc(=O)n(C)c2N=CN1OC[C@H](O)CO
InChIInChI=1S/C18H18FIN4O4/c1-10-17-15(22-14-4-3-11(20)5-13(14)19)6-16(27)23(2)18(17)21-9-24(10)28-8-12(26)7-25/h3-6,9,12,22,25-26H,1,7-8H2,2H3/t12-/m1/s1
InChIKeyKJBCAZSWAXRDCQ-GFCCVEGCSA-N
MW500.27 g/mol
LogP2.10
Rot. Bonds6

About 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one

3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one (PubChem CID 89256850) has the molecular formula C18H18FIN4O4 and a molecular weight of 500.27 g/mol. Its IUPAC name is 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one
PubChem CID89256850
Molecular FormulaC18H18FIN4O4
Molecular Weight500.27 g/mol
Exact Mass500.04
IUPAC Name3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one
SMILESC=C1c2c(Nc3ccc(I)cc3F)cc(=O)n(C)c2N=CN1OC[C@H](O)CO
InChIInChI=1S/C18H18FIN4O4/c1-10-17-15(22-14-4-3-11(20)5-13(14)19)6-16(27)23(2)18(17)21-9-24(10)28-8-12(26)7-25/h3-6,9,12,22,25-26H,1,7-8H2,2H3/t12-/m1/s1
InChIKeyKJBCAZSWAXRDCQ-GFCCVEGCSA-N
XLogP2.10
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 52.10
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-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one (CID 89256850) is 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one is C=C1c2c(Nc3ccc(I)cc3F)cc(=O)n(C)c2N=CN1OC[C@H](O)CO.
What is the InChIKey of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KJBCAZSWAXRDCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FIN4O4/c1-10-17-15(22-14-4-3-11(20)5-13(14)19)6-16(27)23(2)18(17)21-9-24(10)28-8-12(26)7-25/h3-6,9,12,22,25-26H,1,7-8H2,2H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one?
3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one has a molecular weight of 500.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89256850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).