2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H16F3N3O3 — CID 136741427

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCOc1cc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)ccc1OC
InChIInChI=1S/C15H16F3N3O3/c1-3-24-11-6-9(4-5-10(11)23-2)8-19-14-20-12(15(16,17)18)7-13(22)21-14/h4-7H,3,8H2,1-2H3,(H2,19,20,21,22)
InChIKeyBBIZKGCVOFXJFP-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.81
Rot. Bonds6

About 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741427) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741427
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCOc1cc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)ccc1OC
InChIInChI=1S/C15H16F3N3O3/c1-3-24-11-6-9(4-5-10(11)23-2)8-19-14-20-12(15(16,17)18)7-13(22)21-14/h4-7H,3,8H2,1-2H3,(H2,19,20,21,22)
InChIKeyBBIZKGCVOFXJFP-UHFFFAOYSA-N
XLogP2.81
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741360
2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741416
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-benzimidazol-2-amine
CID 133410298
2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135484550
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-3H-quinazolin-4-one
CID 137264237
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
4-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974051
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-dimethylpyrazin-2-amine
CID 133471195
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane
CID 142291989

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741427) is 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCOc1cc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BBIZKGCVOFXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-3-24-11-6-9(4-5-10(11)23-2)8-19-14-20-12(15(16,17)18)7-13(22)21-14/h4-7H,3,8H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 343.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).