4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C18H11N5O5S — CID 135911846

IUPAC4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C18H11N5O5S/c19-9-15-16(12-2-1-3-14(8-12)23(27)28)20-18(21-17(15)24)29-10-11-4-6-13(7-5-11)22(25)26/h1-8H,10H2,(H,20,21,24)
InChIKeyFIGLDDCNCCAMJG-UHFFFAOYSA-N
MW409.38 g/mol
LogP3.42
Rot. Bonds6

About 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135911846) has the molecular formula C18H11N5O5S and a molecular weight of 409.38 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135911846
Molecular FormulaC18H11N5O5S
Molecular Weight409.38 g/mol
Exact Mass409.05
IUPAC Name4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C18H11N5O5S/c19-9-15-16(12-2-1-3-14(8-12)23(27)28)20-18(21-17(15)24)29-10-11-4-6-13(7-5-11)22(25)26/h1-8H,10H2,(H,20,21,24)
InChIKeyFIGLDDCNCCAMJG-UHFFFAOYSA-N
XLogP3.42
TPSA155.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'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-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135911846) is 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FIGLDDCNCCAMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O5S/c19-9-15-16(12-2-1-3-14(8-12)23(27)28)20-18(21-17(15)24)29-10-11-4-6-13(7-5-11)22(25)26/h1-8H,10H2,(H,20,21,24).
What are the key properties of 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 409.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135911846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).