N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine

C13H14N4O2S — CID 80654239

IUPACN,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1cc(C)nc(CSc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O2S/c1-9-7-12(14-2)16-13(15-9)8-20-11-6-4-3-5-10(11)17(18)19/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyNJHDNVRYFSIZAD-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.03
Rot. Bonds5

About N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine

N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 80654239) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID80654239
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1cc(C)nc(CSc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O2S/c1-9-7-12(14-2)16-13(15-9)8-20-11-6-4-3-5-10(11)17(18)19/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyNJHDNVRYFSIZAD-UHFFFAOYSA-N
XLogP3.03
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}

Analyze N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,6-dimethyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62190534
[6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-yl]hydrazine
CID 80656024
2-[(4-fluorophenyl)sulfanylmethyl]-N,6-dimethylpyrimidin-4-amine
CID 66065128
2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
CID 62480994
N,6-dimethyl-2-[(3-methyl-2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80664084
2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
CID 112751189
N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899
6-ethyl-N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62190748
[2-ethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-yl]hydrazine
CID 80939777
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine (CID 80654239) is N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine is CNc1cc(C)nc(CSc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is NJHDNVRYFSIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9-7-12(14-2)16-13(15-9)8-20-11-6-4-3-5-10(11)17(18)19/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine?
N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 290.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 80654239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).