2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine

C11H18N6O2S — CID 106327542

IUPAC2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc([N+](=O)[O-])c(NCCN2CCSCC2)n1
InChIInChI=1S/C11H18N6O2S/c1-12-11-14-8-9(17(18)19)10(15-11)13-2-3-16-4-6-20-7-5-16/h8H,2-7H2,1H3,(H2,12,13,14,15)
InChIKeySWFAKEXNLKLWJX-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.89
Rot. Bonds6

About 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine

2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 106327542) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID106327542
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc([N+](=O)[O-])c(NCCN2CCSCC2)n1
InChIInChI=1S/C11H18N6O2S/c1-12-11-14-8-9(17(18)19)10(15-11)13-2-3-16-4-6-20-7-5-16/h8H,2-7H2,1H3,(H2,12,13,14,15)
InChIKeySWFAKEXNLKLWJX-UHFFFAOYSA-N
XLogP0.89
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106326663
5-chloro-2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327571
N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 114044107
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947
2-hydrazinyl-6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106327651
2-N-ethyl-5-methyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327612
2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 114174041
5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327636
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106041456

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine (CID 106327542) is 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine is CNc1ncc([N+](=O)[O-])c(NCCN2CCSCC2)n1.
What is the InChIKey of 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is SWFAKEXNLKLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-12-11-14-8-9(17(18)19)10(15-11)13-2-3-16-4-6-20-7-5-16/h8H,2-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 298.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 106327542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).