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

C24H20ClF3N6 — CID 156768826

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIInChI=1S/C24H20ClF3N6/c1-34(2)19-9-6-15(7-10-19)16-8-11-21(29-13-16)32-23-30-14-20(25)22(33-23)31-18-5-3-4-17(12-18)24(26,27)28/h3-14H,1-2H3,(H2,29,30,31,32,33)
InChIKeyXXOZKOQBZDSJCB-UHFFFAOYSA-N
MW484.91 g/mol
LogP6.76
Rot. Bonds6

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

5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768826) has the molecular formula C24H20ClF3N6 and a molecular weight of 484.91 g/mol. Its IUPAC name is 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768826
Molecular FormulaC24H20ClF3N6
Molecular Weight484.91 g/mol
Exact Mass484.14
IUPAC Name5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIInChI=1S/C24H20ClF3N6/c1-34(2)19-9-6-15(7-10-19)16-8-11-21(29-13-16)32-23-30-14-20(25)22(33-23)31-18-5-3-4-17(12-18)24(26,27)28/h3-14H,1-2H3,(H2,29,30,31,32,33)
InChIKeyXXOZKOQBZDSJCB-UHFFFAOYSA-N
XLogP6.76
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
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-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768826) is 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN(C)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1.
What is the InChIKey of 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XXOZKOQBZDSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6/c1-34(2)19-9-6-15(7-10-19)16-8-11-21(29-13-16)32-23-30-14-20(25)22(33-23)31-18-5-3-4-17(12-18)24(26,27)28/h3-14H,1-2H3,(H2,29,30,31,32,33).
What are the key properties of 5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 484.91 g/mol, XLogP of 6.76, 6 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-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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