4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine

C23H16ClF3N6O — CID 66679320

IUPAC4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(C=NNc2nc(Nc3ccc(Cl)cn3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16ClF3N6O/c24-17-8-11-20(28-14-17)31-21-12-19(16-4-2-1-3-5-16)30-22(32-21)33-29-13-15-6-9-18(10-7-15)34-23(25,26)27/h1-14H,(H2,28,30,31,32,33)
InChIKeyMIFCQZDHKKBRHT-UHFFFAOYSA-N
MW484.87 g/mol
LogP6.28
Rot. Bonds7

About 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine

4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 66679320) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID66679320
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(C=NNc2nc(Nc3ccc(Cl)cn3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16ClF3N6O/c24-17-8-11-20(28-14-17)31-21-12-19(16-4-2-1-3-5-16)30-22(32-21)33-29-13-15-6-9-18(10-7-15)34-23(25,26)27/h1-14H,(H2,28,30,31,32,33)
InChIKeyMIFCQZDHKKBRHT-UHFFFAOYSA-N
XLogP6.28
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 56.28
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

4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 66679167
2-N-(4-chlorophenyl)-4-N-[(E)-(4-methylphenyl)methylideneamino]-6-phenylpyrimidine-2,4-diamine
CID 58065252
4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103844
N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6790294
6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065269
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
N-[(4-butoxyphenyl)methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine
CID 2842180
6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 88580134
6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103882
4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 66679399
2,6-diphenyl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11531564
N-[(4-fluorophenyl)methylideneamino]-4-(4-methylphenyl)-6-phenylpyrimidin-2-amine
CID 2842311

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 66679320) is 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is FC(F)(F)Oc1ccc(C=NNc2nc(Nc3ccc(Cl)cn3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is MIFCQZDHKKBRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c24-17-8-11-20(28-14-17)31-21-12-19(16-4-2-1-3-5-16)30-22(32-21)33-29-13-15-6-9-18(10-7-15)34-23(25,26)27/h1-14H,(H2,28,30,31,32,33).
What are the key properties of 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 484.87 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-pyridinyl)-6-phenyl-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 66679320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).