6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine

C16H13ClN6O3 — CID 90218184

IUPAC6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ncccc1Nc1nc(N)c([N+](=O)[O-])c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H13ClN6O3/c1-26-15-11(6-3-7-19-15)20-16-21-12(9-4-2-5-10(17)8-9)13(23(24)25)14(18)22-16/h2-8H,1H3,(H3,18,20,21,22)
InChIKeyNWMXVHDIWASDFT-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.43
Rot. Bonds5

About 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine

6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 90218184) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
PubChem CID90218184
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Name6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ncccc1Nc1nc(N)c([N+](=O)[O-])c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H13ClN6O3/c1-26-15-11(6-3-7-19-15)20-16-21-12(9-4-2-5-10(17)8-9)13(23(24)25)14(18)22-16/h2-8H,1H3,(H3,18,20,21,22)
InChIKeyNWMXVHDIWASDFT-UHFFFAOYSA-N
XLogP3.43
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine (CID 90218184) is 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine is COc1ncccc1Nc1nc(N)c([N+](=O)[O-])c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is NWMXVHDIWASDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c1-26-15-11(6-3-7-19-15)20-16-21-12(9-4-2-5-10(17)8-9)13(23(24)25)14(18)22-16/h2-8H,1H3,(H3,18,20,21,22).
What are the key properties of 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 372.77 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 90218184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).