5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

C10H16N6O2 — CID 114044720

IUPAC5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
SMILESNc1ncc([N+](=O)[O-])c(NCCN2CCCC2)n1
InChIInChI=1S/C10H16N6O2/c11-10-13-7-8(16(17)18)9(14-10)12-3-6-15-4-1-2-5-15/h7H,1-6H2,(H3,11,12,13,14)
InChIKeyPSBVMWHTHBETJD-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.47
Rot. Bonds5

About 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine (PubChem CID 114044720) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
PubChem CID114044720
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
SMILESNc1ncc([N+](=O)[O-])c(NCCN2CCCC2)n1
InChIInChI=1S/C10H16N6O2/c11-10-13-7-8(16(17)18)9(14-10)12-3-6-15-4-1-2-5-15/h7H,1-6H2,(H3,11,12,13,14)
InChIKeyPSBVMWHTHBETJD-UHFFFAOYSA-N
XLogP0.47
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.47
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'}

Analyze 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106326663
2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol
CID 141313147
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327542
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947
6-N-ethyl-3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,6-diamine
CID 80786129
5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68912146
5-methyl-4-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 83268380
3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine (CID 114044720) is 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine is Nc1ncc([N+](=O)[O-])c(NCCN2CCCC2)n1.
What is the InChIKey of 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is PSBVMWHTHBETJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c11-10-13-7-8(16(17)18)9(14-10)12-3-6-15-4-1-2-5-15/h7H,1-6H2,(H3,11,12,13,14).
What are the key properties of 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 252.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114044720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).