4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline

C14H16N4O2S — CID 65041371

IUPAC4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2cc([N+](=O)[O-])ccc2N)nc(C)c1C
InChIInChI=1S/C14H16N4O2S/c1-8-9(2)16-14(17-10(8)3)21-7-11-6-12(18(19)20)4-5-13(11)15/h4-6H,7,15H2,1-3H3
InChIKeyASVDIAYEOBLGAM-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.18
Rot. Bonds4

About 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline

4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline (PubChem CID 65041371) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
PubChem CID65041371
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2cc([N+](=O)[O-])ccc2N)nc(C)c1C
InChIInChI=1S/C14H16N4O2S/c1-8-9(2)16-14(17-10(8)3)21-7-11-6-12(18(19)20)4-5-13(11)15/h4-6H,7,15H2,1-3H3
InChIKeyASVDIAYEOBLGAM-UHFFFAOYSA-N
XLogP3.18
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.18
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-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 62251379
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
4-nitro-2-propylaniline
CID 21492038
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 60791058
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
CID 89017451
2-(cyclopentylsulfanylmethyl)-4-nitroaniline
CID 63115900
3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 56825971
[4-nitro-2-(pyrimidin-2-ylsulfanylmethyl)phenyl]hydrazine
CID 55050904
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline (CID 65041371) is 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline is Cc1nc(SCc2cc([N+](=O)[O-])ccc2N)nc(C)c1C.
What is the InChIKey of 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
The InChIKey is ASVDIAYEOBLGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8-9(2)16-14(17-10(8)3)21-7-11-6-12(18(19)20)4-5-13(11)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline has a molecular weight of 304.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 65041371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).