4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole

C16H13FIN5S — CID 139461707

IUPAC4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
SMILESCC1c2cnc(-c3cscn3)nc2CCN1c1cc(I)cc(F)n1
InChIInChI=1S/C16H13FIN5S/c1-9-11-6-19-16(13-7-24-8-20-13)21-12(11)2-3-23(9)15-5-10(18)4-14(17)22-15/h4-9H,2-3H2,1H3
InChIKeyGQESHBWNTOVNAI-UHFFFAOYSA-N
MW453.28 g/mol
LogP3.86
Rot. Bonds2

About 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole

4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole (PubChem CID 139461707) has the molecular formula C16H13FIN5S and a molecular weight of 453.28 g/mol. Its IUPAC name is 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
PubChem CID139461707
Molecular FormulaC16H13FIN5S
Molecular Weight453.28 g/mol
Exact Mass452.99
IUPAC Name4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
SMILESCC1c2cnc(-c3cscn3)nc2CCN1c1cc(I)cc(F)n1
InChIInChI=1S/C16H13FIN5S/c1-9-11-6-19-16(13-7-24-8-20-13)21-12(11)2-3-23(9)15-5-10(18)4-14(17)22-15/h4-9H,2-3H2,1H3
InChIKeyGQESHBWNTOVNAI-UHFFFAOYSA-N
XLogP3.86
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole (CID 139461707) is 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole is CC1c2cnc(-c3cscn3)nc2CCN1c1cc(I)cc(F)n1.
What is the InChIKey of 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The InChIKey is GQESHBWNTOVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN5S/c1-9-11-6-19-16(13-7-24-8-20-13)21-12(11)2-3-23(9)15-5-10(18)4-14(17)22-15/h4-9H,2-3H2,1H3.
What are the key properties of 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole has a molecular weight of 453.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-fluoro-4-iodo-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 139461707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).