2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol

C20H29N5O4 — CID 145024782

IUPAC2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol
SMILESCO.COC1C=C(c2ccc(C)cc2N)N=C(C)N1CC(=O)N1CC(C)(N=O)C1
InChIInChI=1S/C19H25N5O3.CH4O/c1-12-5-6-14(15(20)7-12)16-8-18(27-4)24(13(2)21-16)9-17(25)23-10-19(3,11-23)22-26;1-2/h5-8,18H,9-11,20H2,1-4H3;2H,1H3
InChIKeyFUINXLGHAIUMKI-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.60
Rot. Bonds5

About 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol

2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol (PubChem CID 145024782) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol.

Molecular Properties

Compound Name2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol
PubChem CID145024782
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol
SMILESCO.COC1C=C(c2ccc(C)cc2N)N=C(C)N1CC(=O)N1CC(C)(N=O)C1
InChIInChI=1S/C19H25N5O3.CH4O/c1-12-5-6-14(15(20)7-12)16-8-18(27-4)24(13(2)21-16)9-17(25)23-10-19(3,11-23)22-26;1-2/h5-8,18H,9-11,20H2,1-4H3;2H,1H3
InChIKeyFUINXLGHAIUMKI-UHFFFAOYSA-N
XLogP1.60
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-amino-4-methylphenyl)-4-hydroxy-2-methyl-4H-pyrimidin-3-yl]-N-methylacetamide
CID 145024715
2-[6-(2,4-dimethylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-N-(5-methoxy-2-methylhexyl)acetamide
CID 130183205
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-(2,5-dimethylphenyl)methanone
CID 114782044
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
(3,4-dimethoxypyrrolidin-1-yl)-[2-(ethylamino)-4-methylphenyl]methanone
CID 103538537
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556535
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119374064
(2,5-dimethylphenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276502
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate
CID 70250837
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol?
The IUPAC name of 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol (CID 145024782) is 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol.
What is the SMILES notation for 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol?
The canonical SMILES for 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol is CO.COC1C=C(c2ccc(C)cc2N)N=C(C)N1CC(=O)N1CC(C)(N=O)C1.
What is the InChIKey of 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol?
The InChIKey is FUINXLGHAIUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.CH4O/c1-12-5-6-14(15(20)7-12)16-8-18(27-4)24(13(2)21-16)9-17(25)23-10-19(3,11-23)22-26;1-2/h5-8,18H,9-11,20H2,1-4H3;2H,1H3.
What are the key properties of 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol?
2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol has a molecular weight of 403.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-4-methylphenyl)-4-methoxy-2-methyl-4H-pyrimidin-3-yl]-1-(3-methyl-3-nitrosoazetidin-1-yl)ethanone;methanol is sourced from PubChem (CID 145024782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).