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

C14H15BrN4O2 — CID 106194863

IUPAC6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
SMILESCCCc1nc(Br)cc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15BrN4O2/c1-2-4-13-17-12(15)8-14(18-13)16-9-10-5-3-6-11(7-10)19(20)21/h3,5-8H,2,4,9H2,1H3,(H,16,17,18)
InChIKeyUALRMFYQVDCKHJ-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.71
Rot. Bonds6

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

6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine (PubChem CID 106194863) 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-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
PubChem CID106194863
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
SMILESCCCc1nc(Br)cc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15BrN4O2/c1-2-4-13-17-12(15)8-14(18-13)16-9-10-5-3-6-11(7-10)19(20)21/h3,5-8H,2,4,9H2,1H3,(H,16,17,18)
InChIKeyUALRMFYQVDCKHJ-UHFFFAOYSA-N
XLogP3.71
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.71
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-propan-2-ylpyrimidin-4-amine
CID 106194828
6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
CID 106194622
6-bromo-N-[(3-ethoxyphenyl)methyl]-2-propylpyrimidin-4-amine
CID 106192754
4-N-[(3-bromophenyl)methyl]-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80941793
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
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
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
The IUPAC name of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine (CID 106194863) is 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine is CCCc1nc(Br)cc(NCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
The InChIKey is UALRMFYQVDCKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-2-4-13-17-12(15)8-14(18-13)16-9-10-5-3-6-11(7-10)19(20)21/h3,5-8H,2,4,9H2,1H3,(H,16,17,18).
What are the key properties of 6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
6-bromo-N-[(3-nitrophenyl)methyl]-2-propylpyrimidin-4-amine has a molecular weight of 351.20 g/mol, XLogP of 3.71, 6 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-propylpyrimidin-4-amine is sourced from PubChem (CID 106194863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).