4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine

C13H17N5O2S — CID 80839148

IUPAC4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2cscc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-3-4-14-12-11(18(19)20)13(17-8-16-12)15-5-10-7-21-6-9(10)2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyGNMWSTZTJQBLSU-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.19
Rot. Bonds7

About 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80839148) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80839148
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2cscc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-3-4-14-12-11(18(19)20)13(17-8-16-12)15-5-10-7-21-6-9(10)2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyGNMWSTZTJQBLSU-UHFFFAOYSA-N
XLogP3.19
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.19
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'}

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Related Compounds

4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384196
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80814642
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80839148) is 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCc2cscc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is GNMWSTZTJQBLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-3-4-14-12-11(18(19)20)13(17-8-16-12)15-5-10-7-21-6-9(10)2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 307.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80839148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).