4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C10H17N5O2S — CID 80839763

IUPAC4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2S/c1-3-4-11-9-8(15(16)17)10(14-7-13-9)12-5-6-18-2/h7H,3-6H2,1-2H3,(H2,11,12,13,14)
InChIKeyKBJQEIWPMJGJKH-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.98
Rot. Bonds8

About 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80839763) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80839763
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2S/c1-3-4-11-9-8(15(16)17)10(14-7-13-9)12-5-6-18-2/h7H,3-6H2,1-2H3,(H2,11,12,13,14)
InChIKeyKBJQEIWPMJGJKH-UHFFFAOYSA-N
XLogP1.98
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
CID 80887407
4-N-(2-methylsulfanylethyl)-6-N,5-dipropylpyrimidine-4,6-diamine
CID 80839637
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 106412327

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80839763) is 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCCSC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is KBJQEIWPMJGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-3-4-11-9-8(15(16)17)10(14-7-13-9)12-5-6-18-2/h7H,3-6H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 271.35 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80839763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).