(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile

C17H20N6O — CID 97357656

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1cccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)c1
InChIInChI=1S/C17H20N6O/c1-11(2)24-14-7-5-6-12(9-14)8-13(10-18)15-20-16(19)22-17(21-15)23(3)4/h5-9,11H,1-4H3,(H2,19,20,21,22)/b13-8+
InChIKeyKVGAMEQFAUMQLB-MDWZMJQESA-N
MW324.39 g/mol
LogP2.37
Rot. Bonds5

About (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 97357656) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID97357656
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1cccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)c1
InChIInChI=1S/C17H20N6O/c1-11(2)24-14-7-5-6-12(9-14)8-13(10-18)15-20-16(19)22-17(21-15)23(3)4/h5-9,11H,1-4H3,(H2,19,20,21,22)/b13-8+
InChIKeyKVGAMEQFAUMQLB-MDWZMJQESA-N
XLogP2.37
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 47016489
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 24582908
[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 24582928
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 24582943
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 17403320
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 17392536
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
CID 46518769
2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 24583104
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 94189199
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 17479840

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile (CID 97357656) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile is CC(C)Oc1cccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)c1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is KVGAMEQFAUMQLB-MDWZMJQESA-N. The full InChI is InChI=1S/C17H20N6O/c1-11(2)24-14-7-5-6-12(9-14)8-13(10-18)15-20-16(19)22-17(21-15)23(3)4/h5-9,11H,1-4H3,(H2,19,20,21,22)/b13-8+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 324.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 97357656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).