6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione

C21H21N3O3 — CID 135896413

IUPAC6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
SMILESC/C(=N\[C@@H](C)c1ccccc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N3O3/c1-13-9-7-8-12-17(13)24-20(26)18(19(25)23-21(24)27)15(3)22-14(2)16-10-5-4-6-11-16/h4-12,14,26H,1-3H3,(H,23,25,27)/b22-15+/t14-/m0/s1
InChIKeyAXBDCVGDJLKBRI-UGHXVNEISA-N
MW363.42 g/mol
LogP3.11
Rot. Bonds4

About 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione

6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 135896413) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
PubChem CID135896413
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
SMILESC/C(=N\[C@@H](C)c1ccccc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N3O3/c1-13-9-7-8-12-17(13)24-20(26)18(19(25)23-21(24)27)15(3)22-14(2)16-10-5-4-6-11-16/h4-12,14,26H,1-3H3,(H,23,25,27)/b22-15+/t14-/m0/s1
InChIKeyAXBDCVGDJLKBRI-UGHXVNEISA-N
XLogP3.11
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(N-anilino-C-methylcarbonimidoyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3722604
1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 3729777
4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3744281
5-[N-[2-(diethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3798909
3-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3516192
5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135842130
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
6-hydroxy-1-(2-methylphenyl)-N'-[(3-methylphenyl)methyl]-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721836
1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea
CID 135606334
6-hydroxy-N'-[(2-methoxyphenyl)methyl]-1-(2-methylphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 1492042

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione (CID 135896413) is 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione is C/C(=N\[C@@H](C)c1ccccc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is AXBDCVGDJLKBRI-UGHXVNEISA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-9-7-8-12-17(13)24-20(26)18(19(25)23-21(24)27)15(3)22-14(2)16-10-5-4-6-11-16/h4-12,14,26H,1-3H3,(H,23,25,27)/b22-15+/t14-/m0/s1.
What are the key properties of 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione?
6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 363.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135896413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).