N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine

C16H13N5O2 — CID 66957994

IUPACN-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine
SMILESCc1ncc([N+](=O)[O-])cc1Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C16H13N5O2/c1-11-15(9-13(10-18-11)21(22)23)20-16-17-8-7-14(19-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19,20)
InChIKeyVSMYIJHWFBFIBJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.50
Rot. Bonds4

About N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine

N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine (PubChem CID 66957994) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine
PubChem CID66957994
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC NameN-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine
SMILESCc1ncc([N+](=O)[O-])cc1Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C16H13N5O2/c1-11-15(9-13(10-18-11)21(22)23)20-16-17-8-7-14(19-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19,20)
InChIKeyVSMYIJHWFBFIBJ-UHFFFAOYSA-N
XLogP3.50
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine?
The IUPAC name of N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine (CID 66957994) is N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine.
What is the SMILES notation for N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine?
The canonical SMILES for N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine is Cc1ncc([N+](=O)[O-])cc1Nc1nccc(-c2ccccc2)n1.
What is the InChIKey of N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine?
The InChIKey is VSMYIJHWFBFIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-11-15(9-13(10-18-11)21(22)23)20-16-17-8-7-14(19-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19,20).
What are the key properties of N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine?
N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine has a molecular weight of 307.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine is sourced from PubChem (CID 66957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).