6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C19H28FN7O — CID 10178423

IUPAC6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C19H28FN7O/c1-4-21-17-24-18(22-12-14-7-6-10-27(14)5-2)26-19(25-17)23-13-8-9-16(28-3)15(20)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyUXMJGIVLLLDUHO-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.09
Rot. Bonds9

About 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10178423) has the molecular formula C19H28FN7O and a molecular weight of 389.48 g/mol. Its IUPAC name is 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10178423
Molecular FormulaC19H28FN7O
Molecular Weight389.48 g/mol
Exact Mass389.23
IUPAC Name6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C19H28FN7O/c1-4-21-17-24-18(22-12-14-7-6-10-27(14)5-2)26-19(25-17)23-13-8-9-16(28-3)15(20)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyUXMJGIVLLLDUHO-UHFFFAOYSA-N
XLogP3.09
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 10178423) is 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCNc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1.
What is the InChIKey of 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is UXMJGIVLLLDUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN7O/c1-4-21-17-24-18(22-12-14-7-6-10-27(14)5-2)26-19(25-17)23-13-8-9-16(28-3)15(20)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H3,21,22,23,24,25,26).
What are the key properties of 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 389.48 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10178423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).