4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide

C20H12F3N5OS — CID 11654808

IUPAC4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H12F3N5OS/c21-14-6-5-13(17(22)18(14)23)15-9-30-20(27-15)28-19(29)11-1-3-12(4-2-11)26-16-7-8-24-10-25-16/h1-10H,(H,24,25,26)(H,27,28,29)
InChIKeyHKRLBAXKTBQJLR-UHFFFAOYSA-N
MW427.41 g/mol
LogP5.01
Rot. Bonds5

About 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide

4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 11654808) has the molecular formula C20H12F3N5OS and a molecular weight of 427.41 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID11654808
Molecular FormulaC20H12F3N5OS
Molecular Weight427.41 g/mol
Exact Mass427.07
IUPAC Name4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H12F3N5OS/c21-14-6-5-13(17(22)18(14)23)15-9-30-20(27-15)28-19(29)11-1-3-12(4-2-11)26-16-7-8-24-10-25-16/h1-10H,(H,24,25,26)(H,27,28,29)
InChIKeyHKRLBAXKTBQJLR-UHFFFAOYSA-N
XLogP5.01
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide (CID 11654808) is 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(F)c(F)c2F)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is HKRLBAXKTBQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5OS/c21-14-6-5-13(17(22)18(14)23)15-9-30-20(27-15)28-19(29)11-1-3-12(4-2-11)26-16-7-8-24-10-25-16/h1-10H,(H,24,25,26)(H,27,28,29).
What are the key properties of 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide?
4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 427.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)-N-[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11654808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).