2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine

C9H15N5O2S — CID 114045332

IUPAC2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine
SMILESCNc1ncc([N+](=O)[O-])c(N(C)CCSC)n1
InChIInChI=1S/C9H15N5O2S/c1-10-9-11-6-7(14(15)16)8(12-9)13(2)4-5-17-3/h6H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyYINBTDSXPMPEJQ-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.23
Rot. Bonds6

About 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine

2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 114045332) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine
PubChem CID114045332
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine
SMILESCNc1ncc([N+](=O)[O-])c(N(C)CCSC)n1
InChIInChI=1S/C9H15N5O2S/c1-10-9-11-6-7(14(15)16)8(12-9)13(2)4-5-17-3/h6H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyYINBTDSXPMPEJQ-UHFFFAOYSA-N
XLogP1.23
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine
CID 112667666
4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
CID 21081000
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 114044107
5-bromo-2-N,4-N-dimethyl-4-N-propylpyrimidine-2,4-diamine
CID 80776307
N-methyl-5-nitro-4-pyridin-4-ylpyrimidin-2-amine
CID 114044551
N'-hydroxy-2-[methyl(2-methylsulfanylethyl)amino]-5-nitropyridine-3-carboximidamide
CID 103954983
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
2-N,4-N,4-N,6-N-tetramethyl-2-N-(2-methylsulfanylethyl)-1,3,5-triazine-2,4,6-triamine
CID 112667746
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
CID 114044801

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine (CID 114045332) is 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine is CNc1ncc([N+](=O)[O-])c(N(C)CCSC)n1.
What is the InChIKey of 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is YINBTDSXPMPEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-10-9-11-6-7(14(15)16)8(12-9)13(2)4-5-17-3/h6H,4-5H2,1-3H3,(H,10,11,12).
What are the key properties of 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine?
2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 257.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 114045332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).