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'}

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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).