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

C20H13ClF3N5S — CID 156768840

IUPAC5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIInChI=1S/C20H13ClF3N5S/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-30-11-13)29-18(16)27-15-3-1-2-14(8-15)20(22,23)24/h1-11H,(H2,25,26,27,28,29)
InChIKeyWRTIVQWHCXIVQC-UHFFFAOYSA-N
MW447.87 g/mol
LogP6.76
Rot. Bonds5

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

5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768840) has the molecular formula C20H13ClF3N5S and a molecular weight of 447.87 g/mol. Its IUPAC name is 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768840
Molecular FormulaC20H13ClF3N5S
Molecular Weight447.87 g/mol
Exact Mass447.05
IUPAC Name5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIInChI=1S/C20H13ClF3N5S/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-30-11-13)29-18(16)27-15-3-1-2-14(8-15)20(22,23)24/h1-11H,(H2,25,26,27,28,29)
InChIKeyWRTIVQWHCXIVQC-UHFFFAOYSA-N
XLogP6.76
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.87
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768840) is 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WRTIVQWHCXIVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5S/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-30-11-13)29-18(16)27-15-3-1-2-14(8-15)20(22,23)24/h1-11H,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 447.87 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).