6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine

C12H13ClN4O2S — CID 62101194

IUPAC6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
SMILESCC(C)C(Nc1ncnc(Cl)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H13ClN4O2S/c1-7(2)9(8-4-3-5-20-8)16-12-10(17(18)19)11(13)14-6-15-12/h3-7,9H,1-2H3,(H,14,15,16)
InChIKeyRLVKZSIPPRYDTL-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.91
Rot. Bonds5

About 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine

6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 62101194) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
PubChem CID62101194
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
SMILESCC(C)C(Nc1ncnc(Cl)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H13ClN4O2S/c1-7(2)9(8-4-3-5-20-8)16-12-10(17(18)19)11(13)14-6-15-12/h3-7,9H,1-2H3,(H,14,15,16)
InChIKeyRLVKZSIPPRYDTL-UHFFFAOYSA-N
XLogP3.91
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.91
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

6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
CID 108777796
6-hydrazinyl-N-(2-methyl-1-thiophen-2-ylpropyl)-5-propan-2-ylpyrimidin-4-amine
CID 80901918
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
5-ethyl-6-N-methyl-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-4,6-diamine
CID 80807668
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
CID 62100526

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine (CID 62101194) is 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine is CC(C)C(Nc1ncnc(Cl)c1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is RLVKZSIPPRYDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-7(2)9(8-4-3-5-20-8)16-12-10(17(18)19)11(13)14-6-15-12/h3-7,9H,1-2H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 312.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).