2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine

C11H10ClN4O2- — CID 144695477

IUPAC2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine
SMILESCOc1ccc(Nc2nc(Cl)ncc2N[O-])cc1
InChIInChI=1S/C11H10ClN4O2/c1-18-8-4-2-7(3-5-8)14-10-9(16-17)6-13-11(12)15-10/h2-6,16H,1H3,(H,13,14,15)/q-1
InChIKeyYYGRHLRENACJPY-UHFFFAOYSA-N
MW265.68 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine

2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine (PubChem CID 144695477) has the molecular formula C11H10ClN4O2- and a molecular weight of 265.68 g/mol. Its IUPAC name is 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine
PubChem CID144695477
Molecular FormulaC11H10ClN4O2-
Molecular Weight265.68 g/mol
Exact Mass265.05
IUPAC Name2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine
SMILESCOc1ccc(Nc2nc(Cl)ncc2N[O-])cc1
InChIInChI=1S/C11H10ClN4O2/c1-18-8-4-2-7(3-5-8)14-10-9(16-17)6-13-11(12)15-10/h2-6,16H,1H3,(H,13,14,15)/q-1
InChIKeyYYGRHLRENACJPY-UHFFFAOYSA-N
XLogP2.79
TPSA82.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine (CID 144695477) is 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine is COc1ccc(Nc2nc(Cl)ncc2N[O-])cc1.
What is the InChIKey of 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine?
The InChIKey is YYGRHLRENACJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN4O2/c1-18-8-4-2-7(3-5-8)14-10-9(16-17)6-13-11(12)15-10/h2-6,16H,1H3,(H,13,14,15)/q-1.
What are the key properties of 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine?
2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine has a molecular weight of 265.68 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(4-methoxyphenyl)-5-N-oxidopyrimidine-4,5-diamine is sourced from PubChem (CID 144695477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).