6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine

C13H19F2N5O — CID 145342937

IUPAC6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESC/C=C\C=C(/C)Nc1nc(NC)nc(OCCC(F)F)n1
InChIInChI=1S/C13H19F2N5O/c1-4-5-6-9(2)17-12-18-11(16-3)19-13(20-12)21-8-7-10(14)15/h4-6,10H,7-8H2,1-3H3,(H2,16,17,18,19,20)/b5-4-,9-6+
InChIKeyWRTHYTVRARXUFY-KMOPYBJPSA-N
MW299.33 g/mol
LogP2.84
Rot. Bonds8

About 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine

6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 145342937) has the molecular formula C13H19F2N5O and a molecular weight of 299.33 g/mol. Its IUPAC name is 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID145342937
Molecular FormulaC13H19F2N5O
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESC/C=C\C=C(/C)Nc1nc(NC)nc(OCCC(F)F)n1
InChIInChI=1S/C13H19F2N5O/c1-4-5-6-9(2)17-12-18-11(16-3)19-13(20-12)21-8-7-10(14)15/h4-6,10H,7-8H2,1-3H3,(H2,16,17,18,19,20)/b5-4-,9-6+
InChIKeyWRTHYTVRARXUFY-KMOPYBJPSA-N
XLogP2.84
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 145342937) is 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine is C/C=C\C=C(/C)Nc1nc(NC)nc(OCCC(F)F)n1.
What is the InChIKey of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WRTHYTVRARXUFY-KMOPYBJPSA-N. The full InChI is InChI=1S/C13H19F2N5O/c1-4-5-6-9(2)17-12-18-11(16-3)19-13(20-12)21-8-7-10(14)15/h4-6,10H,7-8H2,1-3H3,(H2,16,17,18,19,20)/b5-4-,9-6+.
What are the key properties of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 299.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 145342937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).