5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C21H16F3N5S — CID 156768834

IUPAC5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5S/c1-13-10-26-20(28-18-6-5-14(11-25-18)15-7-8-30-12-15)29-19(13)27-17-4-2-3-16(9-17)21(22,23)24/h2-12H,1H3,(H2,25,26,27,28,29)
InChIKeyOFOHMVCGHGFMDH-UHFFFAOYSA-N
MW427.46 g/mol
LogP6.41
Rot. Bonds5

About 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768834) has the molecular formula C21H16F3N5S and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768834
Molecular FormulaC21H16F3N5S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5S/c1-13-10-26-20(28-18-6-5-14(11-25-18)15-7-8-30-12-15)29-19(13)27-17-4-2-3-16(9-17)21(22,23)24/h2-12H,1H3,(H2,25,26,27,28,29)
InChIKeyOFOHMVCGHGFMDH-UHFFFAOYSA-N
XLogP6.41
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768834) is 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OFOHMVCGHGFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5S/c1-13-10-26-20(28-18-6-5-14(11-25-18)15-7-8-30-12-15)29-19(13)27-17-4-2-3-16(9-17)21(22,23)24/h2-12H,1H3,(H2,25,26,27,28,29).
What are the key properties of 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 427.46 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).