2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine

C18H16IN5O2 — CID 4298093

IUPAC2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1nc(Nc2ccc(I)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16IN5O2/c1-12-16(24(25)26)17(23(2)15-6-4-3-5-7-15)22-18(20-12)21-14-10-8-13(19)9-11-14/h3-11H,1-2H3,(H,20,21,22)
InChIKeyCXGGLKMJGSJSEH-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.81
Rot. Bonds5

About 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine

2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 4298093) has the molecular formula C18H16IN5O2 and a molecular weight of 461.26 g/mol. Its IUPAC name is 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
PubChem CID4298093
Molecular FormulaC18H16IN5O2
Molecular Weight461.26 g/mol
Exact Mass461.03
IUPAC Name2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1nc(Nc2ccc(I)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16IN5O2/c1-12-16(24(25)26)17(23(2)15-6-4-3-5-7-15)22-18(20-12)21-14-10-8-13(19)9-11-14/h3-11H,1-2H3,(H,20,21,22)
InChIKeyCXGGLKMJGSJSEH-UHFFFAOYSA-N
XLogP4.81
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine (CID 4298093) is 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine is Cc1nc(Nc2ccc(I)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is CXGGLKMJGSJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN5O2/c1-12-16(24(25)26)17(23(2)15-6-4-3-5-7-15)22-18(20-12)21-14-10-8-13(19)9-11-14/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 461.26 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 4298093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).