4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C12H16N6O2S — CID 23487360

IUPAC4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2nc(C)c(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2S/c1-4-5-13-10-9(18(19)20)11(15-6-14-10)17-12-16-7(2)8(3)21-12/h6H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyKHPDUCFEENKMSX-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.02
Rot. Bonds6

About 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 23487360) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID23487360
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2nc(C)c(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2S/c1-4-5-13-10-9(18(19)20)11(15-6-14-10)17-12-16-7(2)8(3)21-12/h6H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyKHPDUCFEENKMSX-UHFFFAOYSA-N
XLogP3.02
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.02
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

6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525912
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22533977
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 23489587
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839148

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 23487360) is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(Nc2nc(C)c(C)s2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is KHPDUCFEENKMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-4-5-13-10-9(18(19)20)11(15-6-14-10)17-12-16-7(2)8(3)21-12/h6H,4-5H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 308.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).