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

C16H18N6O — CID 135949366

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(C)c1O
InChIInChI=1S/C16H18N6O/c1-9-5-11(6-10(2)13(9)23)7-12(8-17)14-19-15(18)21-16(20-14)22(3)4/h5-7,23H,1-4H3,(H2,18,19,20,21)/b12-7+
InChIKeyUESRWCOIWQXLFZ-KPKJPENVSA-N
MW310.36 g/mol
LogP1.91
Rot. Bonds3

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

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 135949366) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID135949366
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(C)c1O
InChIInChI=1S/C16H18N6O/c1-9-5-11(6-10(2)13(9)23)7-12(8-17)14-19-15(18)21-16(20-14)22(3)4/h5-7,23H,1-4H3,(H2,18,19,20,21)/b12-7+
InChIKeyUESRWCOIWQXLFZ-KPKJPENVSA-N
XLogP1.91
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6E)-2,4-ditert-butyl-6-(4,6-diamino-1H-s-triazin-2-ylidene)cyclohexa-2,4-dien-1-one
CID 135953403
(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 135436346
3-(4-Amino-1,3,5-Triazin-2-Yl)-4-Hydroxybenzonitrile
CID 135566553
4-[2-(4-Amino-6-methyl-1,3,5-triazin-2-yl)ethyl]-2,6-ditert-butylphenol
CID 13864562
2-[4,6-Bis(methylamino)-1,3,5-triazin-2-yl]-4-methylphenol
CID 137068445
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile
CID 17447687
2-[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile
CID 72060466
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enenitrile
CID 97740832
4-(4,6-Diamino-1,3,5-triazin-2-yl)-2-methyl-6-prop-2-enylphenol
CID 155811743
2,6-Ditert-butyl-4-[2-(1,3,5-triazin-2-yl)ethyl]phenol
CID 87457506
2,6-Ditert-butyl-4-[3-(1,3,5-triazin-2-yl)propyl]phenol
CID 87483105
6-[4,6-Bis(dimethylamino)-1,3,5-triazin-2(1H)-ylidene]-4-methylcyclohexa-2,4-dien-1-one
CID 135433625

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (CID 135949366) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(C)c1O.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is UESRWCOIWQXLFZ-KPKJPENVSA-N. The full InChI is InChI=1S/C16H18N6O/c1-9-5-11(6-10(2)13(9)23)7-12(8-17)14-19-15(18)21-16(20-14)22(3)4/h5-7,23H,1-4H3,(H2,18,19,20,21)/b12-7+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 310.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 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-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 135949366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).