5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine

C13H15N5O2 — CID 80759446

IUPAC5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O2/c1-8(2)9-4-3-5-10(6-9)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H3,14,15,16,17)
InChIKeyVPJRDKCXQKVINL-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.83
Rot. Bonds4

About 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine

5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 80759446) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID80759446
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O2/c1-8(2)9-4-3-5-10(6-9)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H3,14,15,16,17)
InChIKeyVPJRDKCXQKVINL-UHFFFAOYSA-N
XLogP2.83
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.83
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

5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one
CID 108779525
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 80759844
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
6-chloro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 60726133
4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
CID 108775228
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 80759446) is 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is VPJRDKCXQKVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-8(2)9-4-3-5-10(6-9)17-13-11(18(19)20)12(14)15-7-16-13/h3-8H,1-2H3,(H3,14,15,16,17).
What are the key properties of 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine?
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 273.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80759446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).