2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline

C12H12N4O2S — CID 62267523

IUPAC2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
SMILESCc1ccnc(SCc2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C12H12N4O2S/c1-8-4-5-14-12(15-8)19-7-9-6-10(16(17)18)2-3-11(9)13/h2-6H,7,13H2,1H3
InChIKeyHNHMOGLGJBVVFY-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.57
Rot. Bonds4

About 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline (PubChem CID 62267523) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
PubChem CID62267523
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
SMILESCc1ccnc(SCc2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C12H12N4O2S/c1-8-4-5-14-12(15-8)19-7-9-6-10(16(17)18)2-3-11(9)13/h2-6H,7,13H2,1H3
InChIKeyHNHMOGLGJBVVFY-UHFFFAOYSA-N
XLogP2.57
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
[4-nitro-2-(pyrimidin-2-ylsulfanylmethyl)phenyl]hydrazine
CID 55050904
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 62251379
4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline
CID 160912191
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117556
2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497444

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline (CID 62267523) is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline is Cc1ccnc(SCc2cc([N+](=O)[O-])ccc2N)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline?
The InChIKey is HNHMOGLGJBVVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-4-5-14-12(15-8)19-7-9-6-10(16(17)18)2-3-11(9)13/h2-6H,7,13H2,1H3.
What are the key properties of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline?
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline has a molecular weight of 276.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline is sourced from PubChem (CID 62267523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).