2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione

C12H11N3O3S — CID 106515751

IUPAC2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H11N3O3S/c1-18-7-11-13-10(6-12(19)14-11)8-3-2-4-9(5-8)15(16)17/h2-6H,7H2,1H3,(H,13,14,19)
InChIKeyRNCVYGNDCNIBRG-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.86
Rot. Bonds4

About 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione

2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione (PubChem CID 106515751) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
PubChem CID106515751
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H11N3O3S/c1-18-7-11-13-10(6-12(19)14-11)8-3-2-4-9(5-8)15(16)17/h2-6H,7H2,1H3,(H,13,14,19)
InChIKeyRNCVYGNDCNIBRG-UHFFFAOYSA-N
XLogP2.86
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514869
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
CID 106519589
2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515355
N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
CID 60841562
5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 66301380
4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
CID 66292636
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60849764
8-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23770960
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480138
5-(3-nitrophenyl)-2,3-diphenyl-1H-pyrrole
CID 102369150

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione (CID 106515751) is 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(-c2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione?
The InChIKey is RNCVYGNDCNIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-18-7-11-13-10(6-12(19)14-11)8-3-2-4-9(5-8)15(16)17/h2-6H,7H2,1H3,(H,13,14,19).
What are the key properties of 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione?
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione has a molecular weight of 277.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).