N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

C20H17F3N4O2 — CID 5189695

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C20H17F3N4O2/c1-28-16-9-8-13(10-17(16)29-2)12-24-27-19-25-15(14-6-4-3-5-7-14)11-18(26-19)20(21,22)23/h3-12H,1-2H3,(H,25,26,27)
InChIKeyJEMFWUXFXVLFBS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.63
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 5189695) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID5189695
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C20H17F3N4O2/c1-28-16-9-8-13(10-17(16)29-2)12-24-27-19-25-15(14-6-4-3-5-7-14)11-18(26-19)20(21,22)23/h3-12H,1-2H3,(H,25,26,27)
InChIKeyJEMFWUXFXVLFBS-UHFFFAOYSA-N
XLogP4.63
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
4-[[[4-(3,4-dimethoxyphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 2867287
N-[(3,4-dimethoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
CID 2846735
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410123
2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine
CID 12519366
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 124845821
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5,6-dimethyl-2-phenylpyrimidin-4-amine
CID 5332826
4-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 2842344
N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 119056177
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
N-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578755
N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 5189695) is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is COc1ccc(C=NNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JEMFWUXFXVLFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-28-16-9-8-13(10-17(16)29-2)12-24-27-19-25-15(14-6-4-3-5-7-14)11-18(26-19)20(21,22)23/h3-12H,1-2H3,(H,25,26,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 402.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 5189695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).