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

C20H14F3N5S — CID 156768812

IUPAC2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2ccnc(Nc3ccc(-c4ccsc4)cn3)n2)c1
InChIInChI=1S/C20H14F3N5S/c21-20(22,23)15-2-1-3-16(10-15)26-18-6-8-24-19(28-18)27-17-5-4-13(11-25-17)14-7-9-29-12-14/h1-12H,(H2,24,25,26,27,28)
InChIKeyPKDJMOPRADKMKS-UHFFFAOYSA-N
MW413.43 g/mol
LogP6.11
Rot. Bonds5

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

2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768812) has the molecular formula C20H14F3N5S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768812
Molecular FormulaC20H14F3N5S
Molecular Weight413.43 g/mol
Exact Mass413.09
IUPAC Name2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2ccnc(Nc3ccc(-c4ccsc4)cn3)n2)c1
InChIInChI=1S/C20H14F3N5S/c21-20(22,23)15-2-1-3-16(10-15)26-18-6-8-24-19(28-18)27-17-5-4-13(11-25-17)14-7-9-29-12-14/h1-12H,(H2,24,25,26,27,28)
InChIKeyPKDJMOPRADKMKS-UHFFFAOYSA-N
XLogP6.11
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768812) is 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(Nc2ccnc(Nc3ccc(-c4ccsc4)cn3)n2)c1.
What is the InChIKey of 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is PKDJMOPRADKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5S/c21-20(22,23)15-2-1-3-16(10-15)26-18-6-8-24-19(28-18)27-17-5-4-13(11-25-17)14-7-9-29-12-14/h1-12H,(H2,24,25,26,27,28).
What are the key properties of 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 413.43 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).