6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine

C12H21N5O2S — CID 21400900

IUPAC6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
SMILESCCNc1nc(SC)nc(NC(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2S/c1-5-8(6-2)14-11-9(17(18)19)10(13-7-3)15-12(16-11)20-4/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyZBSJXALMXOIOJJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.14
Rot. Bonds8

About 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine

6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine (PubChem CID 21400900) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
PubChem CID21400900
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
SMILESCCNc1nc(SC)nc(NC(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2S/c1-5-8(6-2)14-11-9(17(18)19)10(13-7-3)15-12(16-11)20-4/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyZBSJXALMXOIOJJ-UHFFFAOYSA-N
XLogP3.14
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.14
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 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-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

6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
2-hydrazinyl-6-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 114045206
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
CID 169441065
4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine
CID 21400881
2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 21445078
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
N-ethyl-6-methoxy-2-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82458138
N-butan-2-yl-6-chloro-5-nitro-2-propylpyrimidin-4-amine
CID 82459074

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine (CID 21400900) is 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine is CCNc1nc(SC)nc(NC(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
The InChIKey is ZBSJXALMXOIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-5-8(6-2)14-11-9(17(18)19)10(13-7-3)15-12(16-11)20-4/h8H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine?
6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine has a molecular weight of 299.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 21400900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).