[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite

C20H20N4O5S — CID 174608658

IUPAC[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite
SMILESCOc1cccc(-c2cc(NC(=O)c3ccc(C)c(N(C)OS(=O)O)c3)ncn2)c1
InChIInChI=1S/C20H20N4O5S/c1-13-7-8-15(10-18(13)24(2)29-30(26)27)20(25)23-19-11-17(21-12-22-19)14-5-4-6-16(9-14)28-3/h4-12H,1-3H3,(H,26,27)(H,21,22,23,25)
InChIKeyYEQMEQYRHIVQOH-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.22
Rot. Bonds7

About [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite

[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite (PubChem CID 174608658) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite.

Molecular Properties

Compound Name[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite
PubChem CID174608658
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite
SMILESCOc1cccc(-c2cc(NC(=O)c3ccc(C)c(N(C)OS(=O)O)c3)ncn2)c1
InChIInChI=1S/C20H20N4O5S/c1-13-7-8-15(10-18(13)24(2)29-30(26)27)20(25)23-19-11-17(21-12-22-19)14-5-4-6-16(9-14)28-3/h4-12H,1-3H3,(H,26,27)(H,21,22,23,25)
InChIKeyYEQMEQYRHIVQOH-UHFFFAOYSA-N
XLogP3.22
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] sulfite
CID 174608657
3-[2-(dimethylamino)-2-oxoethoxy]-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]benzamide
CID 166327278
3-[methoxy(methyl)sulfamoyl]-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]benzamide
CID 166327241
3-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-N-phenylbenzene-1,3-dicarboxamide
CID 166327273
(2R)-N-[6-(3-methoxyphenyl)pyrimidin-4-yl]-2-phenylpropanamide
CID 174623305
methyl 4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]carbamoyl]benzoate
CID 155970115
2-(2,6-dioxopiperidin-4-yl)-N-[6-(3-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 175268963
4-(3-methoxyphenyl)-6-methylpyrimidine
CID 58973518
N-[5-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]-3,4-dimethylbenzamide
CID 113028411
N-(3-methoxyphenyl)-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021368
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
3-(3-methoxyphenyl)-N-(6-piperidin-1-ylpyrimidin-4-yl)-1H-pyrazole-5-carboxamide
CID 90544593

Frequently Asked Questions

What is the IUPAC name of [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite?
The IUPAC name of [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite (CID 174608658) is [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite.
What is the SMILES notation for [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite?
The canonical SMILES for [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite is COc1cccc(-c2cc(NC(=O)c3ccc(C)c(N(C)OS(=O)O)c3)ncn2)c1.
What is the InChIKey of [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite?
The InChIKey is YEQMEQYRHIVQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-13-7-8-15(10-18(13)24(2)29-30(26)27)20(25)23-19-11-17(21-12-22-19)14-5-4-6-16(9-14)28-3/h4-12H,1-3H3,(H,26,27)(H,21,22,23,25).
What are the key properties of [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite?
[5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite has a molecular weight of 428.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[6-(3-methoxyphenyl)pyrimidin-4-yl]carbamoyl]-N,2-dimethylanilino] hydrogen sulfite is sourced from PubChem (CID 174608658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).