6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

C13H14BrN5O2 — CID 23487609

IUPAC6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)Nc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN5O2/c1-8(2)17-12-11(19(20)21)13(16-7-15-12)18-10-5-3-4-9(14)6-10/h3-8H,1-2H3,(H2,15,16,17,18)
InChIKeyKLKQVBBRGXWDPC-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.71
Rot. Bonds5

About 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 23487609) has the molecular formula C13H14BrN5O2 and a molecular weight of 352.19 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID23487609
Molecular FormulaC13H14BrN5O2
Molecular Weight352.19 g/mol
Exact Mass351.03
IUPAC Name6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)Nc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN5O2/c1-8(2)17-12-11(19(20)21)13(16-7-15-12)18-10-5-3-4-9(14)6-10/h3-8H,1-2H3,(H2,15,16,17,18)
InChIKeyKLKQVBBRGXWDPC-UHFFFAOYSA-N
XLogP3.71
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.71
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536977
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 23487609) is 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is CC(C)Nc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is KLKQVBBRGXWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2/c1-8(2)17-12-11(19(20)21)13(16-7-15-12)18-10-5-3-4-9(14)6-10/h3-8H,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 352.19 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).