N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

C16H11F3IN5O3S — CID 122588962

IUPACN-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(-c2ccc(C(F)(F)F)cn2)c(I)s1
InChIInChI=1S/C16H11F3IN5O3S/c1-27-13-9(14(28-2)23-6-22-13)12(26)25-15-24-10(11(20)29-15)8-4-3-7(5-21-8)16(17,18)19/h3-6H,1-2H3,(H,24,25,26)
InChIKeyHKARRXSCDXWLHX-UHFFFAOYSA-N
MW537.26 g/mol
LogP3.89
Rot. Bonds5

About N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (PubChem CID 122588962) has the molecular formula C16H11F3IN5O3S and a molecular weight of 537.26 g/mol. Its IUPAC name is N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
PubChem CID122588962
Molecular FormulaC16H11F3IN5O3S
Molecular Weight537.26 g/mol
Exact Mass536.96
IUPAC NameN-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(-c2ccc(C(F)(F)F)cn2)c(I)s1
InChIInChI=1S/C16H11F3IN5O3S/c1-27-13-9(14(28-2)23-6-22-13)12(26)25-15-24-10(11(20)29-15)8-4-3-7(5-21-8)16(17,18)19/h3-6H,1-2H3,(H,24,25,26)
InChIKeyHKARRXSCDXWLHX-UHFFFAOYSA-N
XLogP3.89
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The IUPAC name of N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (CID 122588962) is N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(-c2ccc(C(F)(F)F)cn2)c(I)s1.
What is the InChIKey of N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The InChIKey is HKARRXSCDXWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3IN5O3S/c1-27-13-9(14(28-2)23-6-22-13)12(26)25-15-24-10(11(20)29-15)8-4-3-7(5-21-8)16(17,18)19/h3-6H,1-2H3,(H,24,25,26).
What are the key properties of N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide has a molecular weight of 537.26 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-iodo-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 122588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).