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

C20H19FN4O3 — CID 118986949

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H19FN4O3/c1-26-20-24-18(14-4-7-16-17(12-14)28-11-10-27-16)23-19(25-20)22-9-8-13-2-5-15(21)6-3-13/h2-7,12H,8-11H2,1H3,(H,22,23,24,25)
InChIKeyJCINMNLNRCOEOW-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.11
Rot. Bonds6

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 118986949) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
PubChem CID118986949
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H19FN4O3/c1-26-20-24-18(14-4-7-16-17(12-14)28-11-10-27-16)23-19(25-20)22-9-8-13-2-5-15(21)6-3-13/h2-7,12H,8-11H2,1H3,(H,22,23,24,25)
InChIKeyJCINMNLNRCOEOW-UHFFFAOYSA-N
XLogP3.11
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-(4-Amino-6-((4-phenoxybenzyl)amino)-1,3,5-triazin-2-yl)-3-fluorophenyl)methanol
CID 139030523
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-(3-methoxyphenyl)-1,3,5-triazin-2-amine
CID 71599188
4-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 71599190
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-(3-propan-2-yloxyphenyl)-1,3,5-triazin-2-amine
CID 118986944
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 118986948
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine
CID 72899493
2,4-Bis(3,4-dimethoxyphenyl)-1,3,5-triazine
CID 388432
N-Cyclohexyl-N'-(3,3,5]triazine-2,4,6-triamine
CID 405307
6-[4-(3-Methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 127036782
6-[4-[(4-Fluorophenyl)methoxy]-3-methoxy-phenyl]-1,3,5-triazine-2,4-diamine
CID 129907241
[2-[4-Amino-6-(benzylamino)-1,3,5-triazin-2-yl]-5-ethoxyphenyl]methanol
CID 155515359
[2-[4-Amino-6-[(4-ethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]methanol
CID 155536180

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine (CID 118986949) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine is COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is JCINMNLNRCOEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-26-20-24-18(14-4-7-16-17(12-14)28-11-10-27-16)23-19(25-20)22-9-8-13-2-5-15(21)6-3-13/h2-7,12H,8-11H2,1H3,(H,22,23,24,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 382.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 118986949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).