4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine

C16H16N6O2S — CID 23480975

IUPAC4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])n1
InChIInChI=1S/C16H16N6O2S/c1-11-4-2-6-13(20-11)21-16-14(22(23)24)15(18-10-19-16)17-8-7-12-5-3-9-25-12/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,20,21)
InChIKeyGPWKMNZVMQRXGA-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.55
Rot. Bonds7

About 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine

4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (PubChem CID 23480975) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
PubChem CID23480975
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])n1
InChIInChI=1S/C16H16N6O2S/c1-11-4-2-6-13(20-11)21-16-14(22(23)24)15(18-10-19-16)17-8-7-12-5-3-9-25-12/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,20,21)
InChIKeyGPWKMNZVMQRXGA-UHFFFAOYSA-N
XLogP3.55
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.55
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

4-N-(6-methyl-2-pyridinyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22542461
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-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448
ethyl 2-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 22539049
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (CID 23480975) is 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])n1.
What is the InChIKey of 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is GPWKMNZVMQRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-11-4-2-6-13(20-11)21-16-14(22(23)24)15(18-10-19-16)17-8-7-12-5-3-9-25-12/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 356.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).