4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C23H18F3N7 — CID 58877160

IUPAC4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCc1cc(-c2ccncc2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C23H18F3N7/c1-15-11-21(16-7-9-27-10-8-16)32-22(30-15)33-29-14-19-5-6-20(13-28-19)31-18-4-2-3-17(12-18)23(24,25)26/h2-14,31H,1H3,(H,30,32,33)/b29-14+
InChIKeyBFUKMEUOQMHBIP-IPPBACCNSA-N
MW449.44 g/mol
LogP5.45
Rot. Bonds6

About 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877160) has the molecular formula C23H18F3N7 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58877160
Molecular FormulaC23H18F3N7
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Name4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCc1cc(-c2ccncc2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C23H18F3N7/c1-15-11-21(16-7-9-27-10-8-16)32-22(30-15)33-29-14-19-5-6-20(13-28-19)31-18-4-2-3-17(12-18)23(24,25)26/h2-14,31H,1H3,(H,30,32,33)/b29-14+
InChIKeyBFUKMEUOQMHBIP-IPPBACCNSA-N
XLogP5.45
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 67983123
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CID 70984064
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CID 137701509
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CID 10267580
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CID 5328377
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877160) is 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Cc1cc(-c2ccncc2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is BFUKMEUOQMHBIP-IPPBACCNSA-N. The full InChI is InChI=1S/C23H18F3N7/c1-15-11-21(16-7-9-27-10-8-16)32-22(30-15)33-29-14-19-5-6-20(13-28-19)31-18-4-2-3-17(12-18)23(24,25)26/h2-14,31H,1H3,(H,30,32,33)/b29-14+.
What are the key properties of 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 449.44 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).