4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine

C10H10ClN5O2S — CID 106042487

IUPAC4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN5O2S/c11-7-2-1-6(19-7)3-4-13-10-8(16(17)18)9(12)14-5-15-10/h1-2,5H,3-4H2,(H3,12,13,14,15)
InChIKeyUYLKLGPSVNDGAU-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.34
Rot. Bonds5

About 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine

4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 106042487) has the molecular formula C10H10ClN5O2S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID106042487
Molecular FormulaC10H10ClN5O2S
Molecular Weight299.74 g/mol
Exact Mass299.02
IUPAC Name4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN5O2S/c11-7-2-1-6(19-7)3-4-13-10-8(16(17)18)9(12)14-5-15-10/h1-2,5H,3-4H2,(H3,12,13,14,15)
InChIKeyUYLKLGPSVNDGAU-UHFFFAOYSA-N
XLogP2.34
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.34
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-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2960398
6-[2-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106048793
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,6-diamine
CID 106036887
4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,7-diamine
CID 106036940
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
5-bromo-4-N-[2-(5-chlorothiophen-2-yl)ethyl]-6-N-ethylpyrimidine-4,6-diamine
CID 106042391
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 106042487) is 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NCCc2ccc(Cl)s2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is UYLKLGPSVNDGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2S/c11-7-2-1-6(19-7)3-4-13-10-8(16(17)18)9(12)14-5-15-10/h1-2,5H,3-4H2,(H3,12,13,14,15).
What are the key properties of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 299.74 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 106042487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).