6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine

C20H28F2N3O3P — CID 142866393

IUPAC6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine
SMILESCCCC(CC)Oc1nc(C)c(-c2ccc(OC(F)(F)P)cc2OC)nc1NC
InChIInChI=1S/C20H28F2N3O3P/c1-6-8-13(7-2)27-19-18(23-4)25-17(12(3)24-19)15-10-9-14(11-16(15)26-5)28-20(21,22)29/h9-11,13H,6-8,29H2,1-5H3,(H,23,25)
InChIKeyYCQHBFMQTMXNMO-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.26
Rot. Bonds10

About 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine

6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine (PubChem CID 142866393) has the molecular formula C20H28F2N3O3P and a molecular weight of 427.43 g/mol. Its IUPAC name is 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine.

Molecular Properties

Compound Name6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine
PubChem CID142866393
Molecular FormulaC20H28F2N3O3P
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine
SMILESCCCC(CC)Oc1nc(C)c(-c2ccc(OC(F)(F)P)cc2OC)nc1NC
InChIInChI=1S/C20H28F2N3O3P/c1-6-8-13(7-2)27-19-18(23-4)25-17(12(3)24-19)15-10-9-14(11-16(15)26-5)28-20(21,22)29/h9-11,13H,6-8,29H2,1-5H3,(H,23,25)
InChIKeyYCQHBFMQTMXNMO-UHFFFAOYSA-N
XLogP5.26
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine?
The IUPAC name of 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine (CID 142866393) is 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine.
What is the SMILES notation for 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine?
The canonical SMILES for 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine is CCCC(CC)Oc1nc(C)c(-c2ccc(OC(F)(F)P)cc2OC)nc1NC.
What is the InChIKey of 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine?
The InChIKey is YCQHBFMQTMXNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N3O3P/c1-6-8-13(7-2)27-19-18(23-4)25-17(12(3)24-19)15-10-9-14(11-16(15)26-5)28-20(21,22)29/h9-11,13H,6-8,29H2,1-5H3,(H,23,25).
What are the key properties of 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine?
6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine has a molecular weight of 427.43 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro(phosphanyl)methoxy]-2-methoxyphenyl]-3-hexan-3-yloxy-N,5-dimethylpyrazin-2-amine is sourced from PubChem (CID 142866393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).