3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile

C12H9N5O4S — CID 140996973

IUPAC3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Oc1nc(=S)[nH]c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O4S/c1-20-7-3-2-6(5-13)4-8(7)21-11-9(17(18)19)10(14)15-12(22)16-11/h2-4H,1H3,(H3,14,15,16,22)
InChIKeyKZVXBPJGINLNFP-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.30
Rot. Bonds4

About 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile

3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile (PubChem CID 140996973) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile
PubChem CID140996973
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Oc1nc(=S)[nH]c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O4S/c1-20-7-3-2-6(5-13)4-8(7)21-11-9(17(18)19)10(14)15-12(22)16-11/h2-4H,1H3,(H3,14,15,16,22)
InChIKeyKZVXBPJGINLNFP-UHFFFAOYSA-N
XLogP2.30
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
5-amino-6-(4-cyano-2-methoxyphenoxy)pyridine-2-carboxamide
CID 114408412
4-methoxy-3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 23441640
5-chloro-4-(2-methoxy-5-nitrophenoxy)pyrimidin-2-amine
CID 80870767
2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 22102539
6-(2-methoxy-5-nitrophenoxy)pyrimidin-4-amine
CID 80871254
3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
CID 22102986
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-[(3-amino-2-pyridinyl)oxy]-3-methoxybenzonitrile
CID 16781104

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile?
The IUPAC name of 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile (CID 140996973) is 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile is COc1ccc(C#N)cc1Oc1nc(=S)[nH]c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile?
The InChIKey is KZVXBPJGINLNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S/c1-20-7-3-2-6(5-13)4-8(7)21-11-9(17(18)19)10(14)15-12(22)16-11/h2-4H,1H3,(H3,14,15,16,22).
What are the key properties of 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile?
3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile has a molecular weight of 319.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-nitro-2-sulfanylidene-1H-pyrimidin-4-yl)oxy]-4-methoxybenzonitrile is sourced from PubChem (CID 140996973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).