2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine

C13H11N5O2 — CID 21077481

IUPAC2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESC#Cc1cccc(Nc2ncc([N+](=O)[O-])c(NC)n2)c1
InChIInChI=1S/C13H11N5O2/c1-3-9-5-4-6-10(7-9)16-13-15-8-11(18(19)20)12(14-2)17-13/h1,4-8H,2H3,(H2,14,15,16,17)
InChIKeyNUWUVTZHYGWSOF-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.15
Rot. Bonds4

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

2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 21077481) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID21077481
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESC#Cc1cccc(Nc2ncc([N+](=O)[O-])c(NC)n2)c1
InChIInChI=1S/C13H11N5O2/c1-3-9-5-4-6-10(7-9)16-13-15-8-11(18(19)20)12(14-2)17-13/h1,4-8H,2H3,(H2,14,15,16,17)
InChIKeyNUWUVTZHYGWSOF-UHFFFAOYSA-N
XLogP2.15
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine (CID 21077481) is 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine is C#Cc1cccc(Nc2ncc([N+](=O)[O-])c(NC)n2)c1.
What is the InChIKey of 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is NUWUVTZHYGWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-3-9-5-4-6-10(7-9)16-13-15-8-11(18(19)20)12(14-2)17-13/h1,4-8H,2H3,(H2,14,15,16,17).
What are the key properties of 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 269.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).