2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine

C12H15N5O2S — CID 154138919

IUPAC2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
SMILESCSc1ccccc1CC1(N)N=C(N)C([N+](=O)[O-])=CN1
InChIInChI=1S/C12H15N5O2S/c1-20-10-5-3-2-4-8(10)6-12(14)15-7-9(17(18)19)11(13)16-12/h2-5,7,15H,6,14H2,1H3,(H2,13,16)
InChIKeyRTHGSXSIIWHTEE-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.64
Rot. Bonds4

About 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine

2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine (PubChem CID 154138919) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
PubChem CID154138919
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
SMILESCSc1ccccc1CC1(N)N=C(N)C([N+](=O)[O-])=CN1
InChIInChI=1S/C12H15N5O2S/c1-20-10-5-3-2-4-8(10)6-12(14)15-7-9(17(18)19)11(13)16-12/h2-5,7,15H,6,14H2,1H3,(H2,13,16)
InChIKeyRTHGSXSIIWHTEE-UHFFFAOYSA-N
XLogP0.64
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine
CID 154455242
2-[(3-chloro-2-fluorophenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
CID 172848815
3-methylsulfanyl-2-nitropyridine
CID 130771705
[1-[(2-methylsulfanylphenyl)methyl]cyclobutyl]methanamine
CID 176776892
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 122144255
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CID 177025711
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348729
2-methylsulfanyl-1-nitronaphthalene
CID 13221798
2-(2-nitrophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475379
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
1-(1-methylcyclohexyl)-2-(2-nitrophenyl)ethanamine
CID 106827568

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The IUPAC name of 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine (CID 154138919) is 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine is CSc1ccccc1CC1(N)N=C(N)C([N+](=O)[O-])=CN1.
What is the InChIKey of 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
The InChIKey is RTHGSXSIIWHTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-20-10-5-3-2-4-8(10)6-12(14)15-7-9(17(18)19)11(13)16-12/h2-5,7,15H,6,14H2,1H3,(H2,13,16).
What are the key properties of 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine?
2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine has a molecular weight of 293.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154138919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).