3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile

C19H13ClN4O4S — CID 22102986

IUPAC3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(Oc2cc(C#N)ccc2OCc2ccccc2)n1
InChIInChI=1S/C19H13ClN4O4S/c1-29-19-22-17(20)16(24(25)26)18(23-19)28-15-9-13(10-21)7-8-14(15)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyQFXQHURZWATZKR-UHFFFAOYSA-N
MW428.86 g/mol
LogP5.00
Rot. Bonds7

About 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile

3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile (PubChem CID 22102986) has the molecular formula C19H13ClN4O4S and a molecular weight of 428.86 g/mol. Its IUPAC name is 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
PubChem CID22102986
Molecular FormulaC19H13ClN4O4S
Molecular Weight428.86 g/mol
Exact Mass428.03
IUPAC Name3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(Oc2cc(C#N)ccc2OCc2ccccc2)n1
InChIInChI=1S/C19H13ClN4O4S/c1-29-19-22-17(20)16(24(25)26)18(23-19)28-15-9-13(10-21)7-8-14(15)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyQFXQHURZWATZKR-UHFFFAOYSA-N
XLogP5.00
TPSA111.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.86
LogP ≤ 55.00
H-Bond Donors ≤ 50
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 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile (CID 22102986) is 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile is CSc1nc(Cl)c([N+](=O)[O-])c(Oc2cc(C#N)ccc2OCc2ccccc2)n1.
What is the InChIKey of 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile?
The InChIKey is QFXQHURZWATZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4S/c1-29-19-22-17(20)16(24(25)26)18(23-19)28-15-9-13(10-21)7-8-14(15)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3.
What are the key properties of 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile?
3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile has a molecular weight of 428.86 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22102986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).