6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine

C14H15BrN4O2 — CID 106194828

IUPAC6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Br)cc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15BrN4O2/c1-9(2)14-17-12(15)7-13(18-14)16-8-10-4-3-5-11(6-10)19(20)21/h3-7,9H,8H2,1-2H3,(H,16,17,18)
InChIKeyAQWIUJVGCLEKEI-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.88
Rot. Bonds5

About 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine

6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine (PubChem CID 106194828) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
PubChem CID106194828
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Br)cc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15BrN4O2/c1-9(2)14-17-12(15)7-13(18-14)16-8-10-4-3-5-11(6-10)19(20)21/h3-7,9H,8H2,1-2H3,(H,16,17,18)
InChIKeyAQWIUJVGCLEKEI-UHFFFAOYSA-N
XLogP3.88
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.88
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-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
CID 106194863
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine (CID 106194828) is 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(Br)cc(NCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is AQWIUJVGCLEKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-9(2)14-17-12(15)7-13(18-14)16-8-10-4-3-5-11(6-10)19(20)21/h3-7,9H,8H2,1-2H3,(H,16,17,18).
What are the key properties of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 351.20 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106194828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).