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

C18H19FIN5O2 — CID 24967884

IUPAC3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIInChI=1S/C18H19FIN5O2/c1-23(2)6-7-25-10-21-17-16(18(25)27)14(9-15(26)24(17)3)22-13-5-4-11(20)8-12(13)19/h4-5,8-10,22H,6-7H2,1-3H3
InChIKeyNGAGTHBIDDBJIY-UHFFFAOYSA-N
MW483.29 g/mol
LogP2.14
Rot. Bonds5

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

3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24967884) has the molecular formula C18H19FIN5O2 and a molecular weight of 483.29 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID24967884
Molecular FormulaC18H19FIN5O2
Molecular Weight483.29 g/mol
Exact Mass483.06
IUPAC Name3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIInChI=1S/C18H19FIN5O2/c1-23(2)6-7-25-10-21-17-16(18(25)27)14(9-15(26)24(17)3)22-13-5-4-11(20)8-12(13)19/h4-5,8-10,22H,6-7H2,1-3H3
InChIKeyNGAGTHBIDDBJIY-UHFFFAOYSA-N
XLogP2.14
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

Tak-733
CID 24963252
(r)-3-(2,3-Dihydroxypropoxy)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24968572
5-Ethyl-2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-6-methyl-3H-pyrimidin-4-one
CID 135477410
(s)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24963251
6-fluoro-5-(2-fluoro-4-iodophenylamino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24963596
5-(2-fluoro-4-iodophenylamino)-3,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24965727
5-(2-Fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24965728
(S)-3-(2,3-Dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24965731
(R)-3-(2,3-Dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24966075
(S)-3-(2,3-Dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24966426
5-(2-Fluoro-4-iodophenylamino)-3-(2-hydroxyethyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24966428
(s)-3-(2,4-Dihydroxybutyl)-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24967882

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24967884) is 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is NGAGTHBIDDBJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FIN5O2/c1-23(2)6-7-25-10-21-17-16(18(25)27)14(9-15(26)24(17)3)22-13-5-4-11(20)8-12(13)19/h4-5,8-10,22H,6-7H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 483.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24967884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).