6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine

C12H15N5O2S — CID 80782374

IUPAC6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)Cc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-3-13-11-10(17(18)19)12(15-8-14-11)16(2)6-9-4-5-20-7-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,14,15)
InChIKeyKTLKBVKXFFUISQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.51
Rot. Bonds6

About 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine

6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 80782374) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID80782374
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)Cc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-3-13-11-10(17(18)19)12(15-8-14-11)16(2)6-9-4-5-20-7-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,14,15)
InChIKeyKTLKBVKXFFUISQ-UHFFFAOYSA-N
XLogP2.51
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

6-N-ethyl-4-N-(furan-3-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80795691
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80773773
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
CID 106918722
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine (CID 80782374) is 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine is CCNc1ncnc(N(C)Cc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is KTLKBVKXFFUISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-3-13-11-10(17(18)19)12(15-8-14-11)16(2)6-9-4-5-20-7-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,14,15).
What are the key properties of 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 293.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80782374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).