5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine

C12H15N5O2S — CID 80771549

IUPAC5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-2-5-13-11-10(17(18)19)12(16-8-15-11)14-7-9-4-3-6-20-9/h3-4,6,8H,2,5,7H2,1H3,(H2,13,14,15,16)
InChIKeyIXPBDUZGAWYYSQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.88
Rot. Bonds7

About 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine

5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 80771549) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID80771549
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-2-5-13-11-10(17(18)19)12(16-8-15-11)14-7-9-4-3-6-20-9/h3-4,6,8H,2,5,7H2,1H3,(H2,13,14,15,16)
InChIKeyIXPBDUZGAWYYSQ-UHFFFAOYSA-N
XLogP2.88
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.88
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-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80873175
4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384196
4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839148
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 107361032
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CID 22921847

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine (CID 80771549) is 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine is CCCNc1ncnc(NCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is IXPBDUZGAWYYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-5-13-11-10(17(18)19)12(16-8-15-11)14-7-9-4-3-6-20-9/h3-4,6,8H,2,5,7H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine?
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 293.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80771549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).