5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine

C17H12ClN3O3S — CID 163275960

IUPAC5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine
SMILESO=[N+]([O-])c1c(OCc2ccccc2)cccc1Sc1ncc(Cl)cn1
InChIInChI=1S/C17H12ClN3O3S/c18-13-9-19-17(20-10-13)25-15-8-4-7-14(16(15)21(22)23)24-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyWGTCKGPJMSCKJL-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.77
Rot. Bonds6

About 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine

5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine (PubChem CID 163275960) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine
PubChem CID163275960
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine
SMILESO=[N+]([O-])c1c(OCc2ccccc2)cccc1Sc1ncc(Cl)cn1
InChIInChI=1S/C17H12ClN3O3S/c18-13-9-19-17(20-10-13)25-15-8-4-7-14(16(15)21(22)23)24-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyWGTCKGPJMSCKJL-UHFFFAOYSA-N
XLogP4.77
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 65125963
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
1-[(2-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 62664888
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
1-[(3-bromophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 82824297
3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 21194600
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol
CID 70433050
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-ethenyl-3-nitro-2-phenylmethoxypyridine
CID 170324419

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine?
The IUPAC name of 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine (CID 163275960) is 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine.
What is the SMILES notation for 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine?
The canonical SMILES for 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine is O=[N+]([O-])c1c(OCc2ccccc2)cccc1Sc1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine?
The InChIKey is WGTCKGPJMSCKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c18-13-9-19-17(20-10-13)25-15-8-4-7-14(16(15)21(22)23)24-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine?
5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine has a molecular weight of 373.82 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-nitro-3-phenylmethoxyphenyl)sulfanylpyrimidine is sourced from PubChem (CID 163275960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).