2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine

C14H11N5O2S — CID 133467455

IUPAC2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine
SMILESCn1c(-c2ccccc2)cnc1Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C14H11N5O2S/c1-18-12(10-5-3-2-4-6-10)9-17-14(18)22-13-15-7-11(8-16-13)19(20)21/h2-9H,1H3
InChIKeyWWLLUBKNQFEGMI-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.94
Rot. Bonds4

About 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine

2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine (PubChem CID 133467455) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine
PubChem CID133467455
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine
SMILESCn1c(-c2ccccc2)cnc1Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C14H11N5O2S/c1-18-12(10-5-3-2-4-6-10)9-17-14(18)22-13-15-7-11(8-16-13)19(20)21/h2-9H,1H3
InChIKeyWWLLUBKNQFEGMI-UHFFFAOYSA-N
XLogP2.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467870
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine
CID 133466943
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749
2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole
CID 37148555
4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole
CID 138038648
1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30862352
2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 40692341
(2R)-N,N-dimethyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 40670366
1-methyl-5-(3-nitrophenyl)-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 3556479
N-(2,6-dichlorophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510747
5-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
CID 17390633
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine?
The IUPAC name of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine (CID 133467455) is 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine.
What is the SMILES notation for 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine?
The canonical SMILES for 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine is Cn1c(-c2ccccc2)cnc1Sc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine?
The InChIKey is WWLLUBKNQFEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c1-18-12(10-5-3-2-4-6-10)9-17-14(18)22-13-15-7-11(8-16-13)19(20)21/h2-9H,1H3.
What are the key properties of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine?
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine has a molecular weight of 313.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine is sourced from PubChem (CID 133467455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).