4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

C28H26FN5O4 — CID 141289528

IUPAC4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C4OC=CO4)cnc3F)n2)cc1
InChIInChI=1S/C28H26FN5O4/c1-18-31-26(24-14-21(15-30-25(24)29)27-37-12-13-38-27)33-28(32-18)34(16-19-4-8-22(35-2)9-5-19)17-20-6-10-23(36-3)11-7-20/h4-15,27H,16-17H2,1-3H3
InChIKeyIPFNIMJBEJTHOB-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.12
Rot. Bonds9

About 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 141289528) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID141289528
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C4OC=CO4)cnc3F)n2)cc1
InChIInChI=1S/C28H26FN5O4/c1-18-31-26(24-14-21(15-30-25(24)29)27-37-12-13-38-27)33-28(32-18)34(16-19-4-8-22(35-2)9-5-19)17-20-6-10-23(36-3)11-7-20/h4-15,27H,16-17H2,1-3H3
InChIKeyIPFNIMJBEJTHOB-UHFFFAOYSA-N
XLogP5.12
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 141289528) is 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C4OC=CO4)cnc3F)n2)cc1.
What is the InChIKey of 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is IPFNIMJBEJTHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-18-31-26(24-14-21(15-30-25(24)29)27-37-12-13-38-27)33-28(32-18)34(16-19-4-8-22(35-2)9-5-19)17-20-6-10-23(36-3)11-7-20/h4-15,27H,16-17H2,1-3H3.
What are the key properties of 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 515.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-dioxol-2-yl)-2-fluoro-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 141289528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).