2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine

C11H11ClN4O2S — CID 114043208

IUPAC2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O2S/c1-7-9(16(17)18)10(15-11(12)14-7)13-4-2-8-3-5-19-6-8/h3,5-6H,2,4H2,1H3,(H,13,14,15)
InChIKeyDPFDNDSNUUKGGA-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.06
Rot. Bonds5

About 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine

2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine (PubChem CID 114043208) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
PubChem CID114043208
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.75 g/mol
Exact Mass298.03
IUPAC Name2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O2S/c1-7-9(16(17)18)10(15-11(12)14-7)13-4-2-8-3-5-19-6-8/h3,5-6H,2,4H2,1H3,(H,13,14,15)
InChIKeyDPFDNDSNUUKGGA-UHFFFAOYSA-N
XLogP3.06
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195182
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193078
3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
CID 66026954
2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 114043161
6-chloro-2,5-dimethyl-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 63728808
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
3-hydrazinyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 80897775
5-chloro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 105369294
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 83005504
2-chloro-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043254

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine (CID 114043208) is 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine is Cc1nc(Cl)nc(NCCc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine?
The InChIKey is DPFDNDSNUUKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-7-9(16(17)18)10(15-11(12)14-7)13-4-2-8-3-5-19-6-8/h3,5-6H,2,4H2,1H3,(H,13,14,15).
What are the key properties of 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine?
2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine has a molecular weight of 298.75 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 114043208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).