4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine

C10H11N5O4S — CID 54534201

IUPAC4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine
SMILESCOc1cc(OC)nc(Sc2n[nH]c(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H11N5O4S/c1-5-8(15(16)17)9(14-13-5)20-10-11-6(18-2)4-7(12-10)19-3/h4H,1-3H3,(H,13,14)
InChIKeyYYQIOIPJSDRQFI-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.58
Rot. Bonds5

About 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine

4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine (PubChem CID 54534201) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine
PubChem CID54534201
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine
SMILESCOc1cc(OC)nc(Sc2n[nH]c(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H11N5O4S/c1-5-8(15(16)17)9(14-13-5)20-10-11-6(18-2)4-7(12-10)19-3/h4H,1-3H3,(H,13,14)
InChIKeyYYQIOIPJSDRQFI-UHFFFAOYSA-N
XLogP1.58
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine?
The IUPAC name of 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine (CID 54534201) is 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine is COc1cc(OC)nc(Sc2n[nH]c(C)c2[N+](=O)[O-])n1.
What is the InChIKey of 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine?
The InChIKey is YYQIOIPJSDRQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c1-5-8(15(16)17)9(14-13-5)20-10-11-6(18-2)4-7(12-10)19-3/h4H,1-3H3,(H,13,14).
What are the key properties of 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine?
4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine has a molecular weight of 297.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyrimidine is sourced from PubChem (CID 54534201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).