5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine

C13H15N5O2S — CID 24747271

IUPAC5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1ncc(CNc2cc([N+](=O)[O-])ccc2C)c(N)n1
InChIInChI=1S/C13H15N5O2S/c1-8-3-4-10(18(19)20)5-11(8)15-6-9-7-16-13(21-2)17-12(9)14/h3-5,7,15H,6H2,1-2H3,(H2,14,16,17)
InChIKeyLMHBXUYUYMUSTH-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.61
Rot. Bonds5

About 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine

5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 24747271) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID24747271
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1ncc(CNc2cc([N+](=O)[O-])ccc2C)c(N)n1
InChIInChI=1S/C13H15N5O2S/c1-8-3-4-10(18(19)20)5-11(8)15-6-9-7-16-13(21-2)17-12(9)14/h3-5,7,15H,6H2,1-2H3,(H2,14,16,17)
InChIKeyLMHBXUYUYMUSTH-UHFFFAOYSA-N
XLogP2.61
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

CDK Inhibitor, 13
CID 10089699
4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149
(3-Nitro-phenyl)-(4-pyridin-3-yl-pyrimidin-2-yl)-amine
CID 9860872
N2-(2-nitrobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440495
5-(4-Nitro-phenyl)-pyrimidin-2-ylamine
CID 796200
N-benzyl-7-nitroquinazolin-4-amine
CID 5328030
2-(Hydroxyamino)-5-(4-nitrophenyl)pyrimidine
CID 5177733
N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 9104680
2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
CID 10977729
2,4-Diamino-5-(4-nitrobenzyl)pyrimidine
CID 14999830
N-(3-nitrophenyl)-4-(4-pyridyl)-2-pyrimidine-amine
CID 9814609

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine (CID 24747271) is 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine is CSc1ncc(CNc2cc([N+](=O)[O-])ccc2C)c(N)n1.
What is the InChIKey of 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is LMHBXUYUYMUSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-8-3-4-10(18(19)20)5-11(8)15-6-9-7-16-13(21-2)17-12(9)14/h3-5,7,15H,6H2,1-2H3,(H2,14,16,17).
What are the key properties of 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine?
5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 305.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-5-nitroanilino)methyl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 24747271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).