4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine

C19H17FN4O3 — CID 118986948

IUPAC4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H17FN4O3/c1-25-19-23-17(13-4-7-15-16(10-13)27-11-26-15)22-18(24-19)21-9-8-12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22,23,24)
InChIKeyOYOCPWWRIFYUHT-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.07
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine

4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 118986948) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
PubChem CID118986948
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H17FN4O3/c1-25-19-23-17(13-4-7-15-16(10-13)27-11-26-15)22-18(24-19)21-9-8-12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22,23,24)
InChIKeyOYOCPWWRIFYUHT-UHFFFAOYSA-N
XLogP3.07
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine (CID 118986948) is 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine is COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is OYOCPWWRIFYUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-25-19-23-17(13-4-7-15-16(10-13)27-11-26-15)22-18(24-19)21-9-8-12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 368.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 118986948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).