5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

C12H10BrClN4O2 — CID 106194224

IUPAC5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2ncnc(Cl)c2Br)cc1
InChIInChI=1S/C12H10BrClN4O2/c13-10-11(14)16-7-17-12(10)15-6-5-8-1-3-9(4-2-8)18(19)20/h1-4,7H,5-6H2,(H,15,16,17)
InChIKeyCTNQLLDKVCRWND-UHFFFAOYSA-N
MW357.60 g/mol
LogP3.46
Rot. Bonds5

About 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (PubChem CID 106194224) has the molecular formula C12H10BrClN4O2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
PubChem CID106194224
Molecular FormulaC12H10BrClN4O2
Molecular Weight357.60 g/mol
Exact Mass355.97
IUPAC Name5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2ncnc(Cl)c2Br)cc1
InChIInChI=1S/C12H10BrClN4O2/c13-10-11(14)16-7-17-12(10)15-6-5-8-1-3-9(4-2-8)18(19)20/h1-4,7H,5-6H2,(H,15,16,17)
InChIKeyCTNQLLDKVCRWND-UHFFFAOYSA-N
XLogP3.46
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 114156623
5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 66340336
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 57187539
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
N-[2-(4-nitrophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65277207
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
2-chloro-N-[2-(4-nitrophenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 150535612
2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519934
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (CID 106194224) is 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is O=[N+]([O-])c1ccc(CCNc2ncnc(Cl)c2Br)cc1.
What is the InChIKey of 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is CTNQLLDKVCRWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4O2/c13-10-11(14)16-7-17-12(10)15-6-5-8-1-3-9(4-2-8)18(19)20/h1-4,7H,5-6H2,(H,15,16,17).
What are the key properties of 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 357.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 106194224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).