4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine

C12H12N4O4S — CID 4963058

IUPAC4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine
SMILESCOc1nc(N)nc(OC)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O4S/c1-19-10-9(11(20-2)15-12(13)14-10)21-8-5-3-7(4-6-8)16(17)18/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyDEGITMMLMRLTFQ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.14
Rot. Bonds5

About 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine

4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine (PubChem CID 4963058) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine
PubChem CID4963058
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine
SMILESCOc1nc(N)nc(OC)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O4S/c1-19-10-9(11(20-2)15-12(13)14-10)21-8-5-3-7(4-6-8)16(17)18/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyDEGITMMLMRLTFQ-UHFFFAOYSA-N
XLogP2.14
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methoxy-6-(4-nitrophenyl)sulfanyl-1,3,5-triazine
CID 62858855
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
4-chloro-6-(2-methoxy-4-nitrophenoxy)pyrimidin-2-amine
CID 78916228
4-(2-fluoro-4-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
CID 80870869
6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
CID 2330837

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine (CID 4963058) is 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine is COc1nc(N)nc(OC)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
The InChIKey is DEGITMMLMRLTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-19-10-9(11(20-2)15-12(13)14-10)21-8-5-3-7(4-6-8)16(17)18/h3-6H,1-2H3,(H2,13,14,15).
What are the key properties of 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine has a molecular weight of 308.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 4963058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).