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

C14H15BrN4O2 — CID 106194622

IUPAC6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
SMILESCCCc1nc(Br)cc(NCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H15BrN4O2/c1-2-5-13-17-12(15)8-14(18-13)16-9-10-6-3-4-7-11(10)19(20)21/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18)
InChIKeyIMVNFJPUAQFDJG-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.71
Rot. Bonds6

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

6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine (PubChem CID 106194622) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
PubChem CID106194622
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
SMILESCCCc1nc(Br)cc(NCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H15BrN4O2/c1-2-5-13-17-12(15)8-14(18-13)16-9-10-6-3-4-7-11(10)19(20)21/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18)
InChIKeyIMVNFJPUAQFDJG-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-propylpyrimidin-4-amine
CID 106194863
4-N-[(2-ethylphenyl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80949951
6-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 63591480
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
5,6-diethyl-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-3-amine
CID 105362579
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80946742
5-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 103802148
N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133318076

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
The IUPAC name of 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine (CID 106194622) is 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine is CCCc1nc(Br)cc(NCc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
The InChIKey is IMVNFJPUAQFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-2-5-13-17-12(15)8-14(18-13)16-9-10-6-3-4-7-11(10)19(20)21/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18).
What are the key properties of 6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine?
6-bromo-N-[(2-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-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine is sourced from PubChem (CID 106194622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).