6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine

C26H22Cl2N6O6 — CID 154684614

IUPAC6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Nc3ccc(OC4COC4)cc3[N+](=O)[O-])ncn2)c1Cl
InChIInChI=1S/C26H22Cl2N6O6/c1-37-20-10-21(38-2)24(28)25(23(20)27)33-26-16(4-3-7-29-26)18-9-22(31-13-30-18)32-17-6-5-14(8-19(17)34(35)36)40-15-11-39-12-15/h3-10,13,15H,11-12H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyHQNRZFKJGWTPCX-UHFFFAOYSA-N
MW585.40 g/mol
LogP6.04
Rot. Bonds10

About 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine

6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine (PubChem CID 154684614) has the molecular formula C26H22Cl2N6O6 and a molecular weight of 585.40 g/mol. Its IUPAC name is 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine
PubChem CID154684614
Molecular FormulaC26H22Cl2N6O6
Molecular Weight585.40 g/mol
Exact Mass584.10
IUPAC Name6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Nc3ccc(OC4COC4)cc3[N+](=O)[O-])ncn2)c1Cl
InChIInChI=1S/C26H22Cl2N6O6/c1-37-20-10-21(38-2)24(28)25(23(20)27)33-26-16(4-3-7-29-26)18-9-22(31-13-30-18)32-17-6-5-14(8-19(17)34(35)36)40-15-11-39-12-15/h3-10,13,15H,11-12H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyHQNRZFKJGWTPCX-UHFFFAOYSA-N
XLogP6.04
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.40
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine (CID 154684614) is 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Nc3ccc(OC4COC4)cc3[N+](=O)[O-])ncn2)c1Cl.
What is the InChIKey of 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine?
The InChIKey is HQNRZFKJGWTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O6/c1-37-20-10-21(38-2)24(28)25(23(20)27)33-26-16(4-3-7-29-26)18-9-22(31-13-30-18)32-17-6-5-14(8-19(17)34(35)36)40-15-11-39-12-15/h3-10,13,15H,11-12H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine?
6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine has a molecular weight of 585.40 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[2-nitro-4-(oxetan-3-yloxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 154684614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).