N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine

C10H8BrClN4O2S — CID 62101199

IUPACN-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(Cc1cc(Br)cs1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrClN4O2S/c1-15(3-7-2-6(11)4-19-7)10-8(16(17)18)9(12)13-5-14-10/h2,4-5H,3H2,1H3
InChIKeyFXXWCEUBIJFSKE-UHFFFAOYSA-N
MW363.62 g/mol
LogP3.50
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine

N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 62101199) has the molecular formula C10H8BrClN4O2S and a molecular weight of 363.62 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
PubChem CID62101199
Molecular FormulaC10H8BrClN4O2S
Molecular Weight363.62 g/mol
Exact Mass361.92
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(Cc1cc(Br)cs1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrClN4O2S/c1-15(3-7-2-6(11)4-19-7)10-8(16(17)18)9(12)13-5-14-10/h2,4-5H,3H2,1H3
InChIKeyFXXWCEUBIJFSKE-UHFFFAOYSA-N
XLogP3.50
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.62
LogP ≤ 53.50
H-Bond Donors ≤ 50
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'}

Analyze N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine (CID 62101199) is N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine is CN(Cc1cc(Br)cs1)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is FXXWCEUBIJFSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O2S/c1-15(3-7-2-6(11)4-19-7)10-8(16(17)18)9(12)13-5-14-10/h2,4-5H,3H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 363.62 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).