2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine

C21H17F3N6OS — CID 58155025

IUPAC2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1ccc(C)cc1Nc1cc(Nc2ncsc2-c2ncccn2)c(C(F)(F)F)cn1
InChIInChI=1S/C21H17F3N6OS/c1-12-4-5-16(31-2)15(8-12)29-17-9-14(13(10-27-17)21(22,23)24)30-20-18(32-11-28-20)19-25-6-3-7-26-19/h3-11H,1-2H3,(H2,27,29,30)
InChIKeyYDRMWPPKJDXVAM-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.82
Rot. Bonds6

About 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine

2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 58155025) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID58155025
Molecular FormulaC21H17F3N6OS
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1ccc(C)cc1Nc1cc(Nc2ncsc2-c2ncccn2)c(C(F)(F)F)cn1
InChIInChI=1S/C21H17F3N6OS/c1-12-4-5-16(31-2)15(8-12)29-17-9-14(13(10-27-17)21(22,23)24)30-20-18(32-11-28-20)19-25-6-3-7-26-19/h3-11H,1-2H3,(H2,27,29,30)
InChIKeyYDRMWPPKJDXVAM-UHFFFAOYSA-N
XLogP5.82
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine (CID 58155025) is 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine is COc1ccc(C)cc1Nc1cc(Nc2ncsc2-c2ncccn2)c(C(F)(F)F)cn1.
What is the InChIKey of 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is YDRMWPPKJDXVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-12-4-5-16(31-2)15(8-12)29-17-9-14(13(10-27-17)21(22,23)24)30-20-18(32-11-28-20)19-25-6-3-7-26-19/h3-11H,1-2H3,(H2,27,29,30).
What are the key properties of 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine?
2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 458.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-5-methylphenyl)-4-N-(5-pyrimidin-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 58155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).