N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide

C15H16FIN4O3 — CID 90656538

IUPACN-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CO)n1
InChIInChI=1S/C15H16FIN4O3/c1-8-18-6-13(21-12-3-2-9(17)4-11(12)16)14(20-8)15(24)19-5-10(23)7-22/h2-4,6,10,21-23H,5,7H2,1H3,(H,19,24)/t10-/m0/s1
InChIKeyOGVOOJOLLOWNCI-JTQLQIEISA-N
MW446.22 g/mol
LogP1.36
Rot. Bonds6

About N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide

N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 90656538) has the molecular formula C15H16FIN4O3 and a molecular weight of 446.22 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID90656538
Molecular FormulaC15H16FIN4O3
Molecular Weight446.22 g/mol
Exact Mass446.03
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CO)n1
InChIInChI=1S/C15H16FIN4O3/c1-8-18-6-13(21-12-3-2-9(17)4-11(12)16)14(20-8)15(24)19-5-10(23)7-22/h2-4,6,10,21-23H,5,7H2,1H3,(H,19,24)/t10-/m0/s1
InChIKeyOGVOOJOLLOWNCI-JTQLQIEISA-N
XLogP1.36
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide
CID 90656549
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide
CID 162352476
N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide
CID 140602340
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
N-(2,3-dihydroxypropyl)-3-(2-fluoro-4-methylanilino)furo[3,2-c]pyridine-2-carboxamide;ethane
CID 143636219
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-3-carboxamide
CID 59991406
2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 177289268
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide (CID 90656538) is N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide is Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CO)n1.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is OGVOOJOLLOWNCI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FIN4O3/c1-8-18-6-13(21-12-3-2-9(17)4-11(12)16)14(20-8)15(24)19-5-10(23)7-22/h2-4,6,10,21-23H,5,7H2,1H3,(H,19,24)/t10-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide?
N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 446.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 90656538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).