N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine

C9H6BrClN4O2S — CID 114043326

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1cc(Br)cs1
InChIInChI=1S/C9H6BrClN4O2S/c10-5-1-6(18-4-5)2-12-8-7(15(16)17)3-13-9(11)14-8/h1,3-4H,2H2,(H,12,13,14)
InChIKeyPJYDKKNPVLRXKQ-UHFFFAOYSA-N
MW349.60 g/mol
LogP3.47
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine (PubChem CID 114043326) has the molecular formula C9H6BrClN4O2S and a molecular weight of 349.60 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine
PubChem CID114043326
Molecular FormulaC9H6BrClN4O2S
Molecular Weight349.60 g/mol
Exact Mass347.91
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1cc(Br)cs1
InChIInChI=1S/C9H6BrClN4O2S/c10-5-1-6(18-4-5)2-12-8-7(15(16)17)3-13-9(11)14-8/h1,3-4H,2H2,(H,12,13,14)
InChIKeyPJYDKKNPVLRXKQ-UHFFFAOYSA-N
XLogP3.47
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.60
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine (CID 114043326) is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine?
The InChIKey is PJYDKKNPVLRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O2S/c10-5-1-6(18-4-5)2-12-8-7(15(16)17)3-13-9(11)14-8/h1,3-4H,2H2,(H,12,13,14).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine has a molecular weight of 349.60 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).