2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine

C12H10ClN3O2S — CID 62267130

IUPAC2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H10ClN3O2S/c1-8-4-5-14-12(15-8)19-7-9-6-10(16(17)18)2-3-11(9)13/h2-6H,7H2,1H3
InChIKeyWKVCVTIQDSUIPM-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.64
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine (PubChem CID 62267130) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
PubChem CID62267130
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H10ClN3O2S/c1-8-4-5-14-12(15-8)19-7-9-6-10(16(17)18)2-3-11(9)13/h2-6H,7H2,1H3
InChIKeyWKVCVTIQDSUIPM-UHFFFAOYSA-N
XLogP3.64
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine
CID 123240573
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
5-chloro-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridin-2-amine
CID 55127747
1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine (CID 62267130) is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine is Cc1ccnc(SCc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
The InChIKey is WKVCVTIQDSUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-8-4-5-14-12(15-8)19-7-9-6-10(16(17)18)2-3-11(9)13/h2-6H,7H2,1H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine has a molecular weight of 295.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine is sourced from PubChem (CID 62267130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).