4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine

C11H11N5O2 — CID 114043882

IUPAC4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O2/c1-7-3-2-4-8(5-7)14-10-9(16(17)18)6-13-11(12)15-10/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyDWENANGQVGJFDT-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.02
Rot. Bonds3

About 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine

4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 114043882) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID114043882
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O2/c1-7-3-2-4-8(5-7)14-10-9(16(17)18)6-13-11(12)15-10/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyDWENANGQVGJFDT-UHFFFAOYSA-N
XLogP2.02
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.02
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

3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
CID 162194735
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 79918947
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 55081029
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 80759844
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine (CID 114043882) is 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine is Cc1cccc(Nc2nc(N)ncc2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is DWENANGQVGJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-7-3-2-4-8(5-7)14-10-9(16(17)18)6-13-11(12)15-10/h2-6H,1H3,(H3,12,13,14,15).
What are the key properties of 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 245.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 114043882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).