2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide

C18H13Cl2F3N6O — CID 68672351

IUPAC2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
SMILESCNc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13Cl2F3N6O/c1-24-17-27-12(18(21,22)23)8-14(29-17)28-13-7-9(5-6-25-13)26-16(30)15-10(19)3-2-4-11(15)20/h2-8H,1H3,(H3,24,25,26,27,28,29,30)
InChIKeyRPOXCTPOFQUQOY-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.23
Rot. Bonds5

About 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide

2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide (PubChem CID 68672351) has the molecular formula C18H13Cl2F3N6O and a molecular weight of 457.24 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
PubChem CID68672351
Molecular FormulaC18H13Cl2F3N6O
Molecular Weight457.24 g/mol
Exact Mass456.05
IUPAC Name2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
SMILESCNc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13Cl2F3N6O/c1-24-17-27-12(18(21,22)23)8-14(29-17)28-13-7-9(5-6-25-13)26-16(30)15-10(19)3-2-4-11(15)20/h2-8H,1H3,(H3,24,25,26,27,28,29,30)
InChIKeyRPOXCTPOFQUQOY-UHFFFAOYSA-N
XLogP5.23
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672269
2,6-dichloro-N-[2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672618
2,6-dichloro-N-[2-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672392
methyl 6-[[4-[(2,6-dichlorobenzoyl)amino]-2-pyridinyl]amino]pyridine-2-carboxylate
CID 59617969
2,6-dichloro-N-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]benzamide
CID 59618340
2,6-dichloro-N-[2-[[5-(dimethylamino)-2-pyridinyl]amino]-4-pyridinyl]benzamide
CID 59618178
2,6-dichloro-N-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]benzamide
CID 59617943
2-chloro-6-methyl-N-[2-[[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 70823675
2,6-dichloro-N-[2-[[5-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]benzamide
CID 59618575
2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide
CID 68673205
N-[2-[[2-(azetidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]-2,6-dichlorobenzamide
CID 68672700
2,6-dichloro-N-[2-(dimethylamino)-4-pyridinyl]benzamide
CID 59618587

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide (CID 68672351) is 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide is CNc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cc(C(F)(F)F)n1.
What is the InChIKey of 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide?
The InChIKey is RPOXCTPOFQUQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N6O/c1-24-17-27-12(18(21,22)23)8-14(29-17)28-13-7-9(5-6-25-13)26-16(30)15-10(19)3-2-4-11(15)20/h2-8H,1H3,(H3,24,25,26,27,28,29,30).
What are the key properties of 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide?
2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide has a molecular weight of 457.24 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 68672351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).