(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one

C20H22N6O2 — CID 44520468

IUPAC(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCCNc1nc(NCC)nc(Nc2ccc(C(=O)/C=C/c3ccco3)cc2)n1
InChIInChI=1S/C20H22N6O2/c1-3-21-18-24-19(22-4-2)26-20(25-18)23-15-9-7-14(8-10-15)17(27)12-11-16-6-5-13-28-16/h5-13H,3-4H2,1-2H3,(H3,21,22,23,24,25,26)/b12-11+
InChIKeyJUMYKLCZYLDPRS-VAWYXSNFSA-N
MW378.44 g/mol
LogP3.97
Rot. Bonds9

About (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 44520468) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID44520468
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCCNc1nc(NCC)nc(Nc2ccc(C(=O)/C=C/c3ccco3)cc2)n1
InChIInChI=1S/C20H22N6O2/c1-3-21-18-24-19(22-4-2)26-20(25-18)23-15-9-7-14(8-10-15)17(27)12-11-16-6-5-13-28-16/h5-13H,3-4H2,1-2H3,(H3,21,22,23,24,25,26)/b12-11+
InChIKeyJUMYKLCZYLDPRS-VAWYXSNFSA-N
XLogP3.97
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 75093801
(E)-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 122325645
1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 5219870
4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid
CID 19057264
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
(Z)-1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11550283
(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842503
(E)-3-(furan-2-yl)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one
CID 5376055
(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286682
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286941
N-ethyl-4-[3-[3-(furan-2-yl)prop-2-enoylamino]propanoylamino]benzamide
CID 55802124

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one (CID 44520468) is (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one is CCNc1nc(NCC)nc(Nc2ccc(C(=O)/C=C/c3ccco3)cc2)n1.
What is the InChIKey of (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is JUMYKLCZYLDPRS-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-21-18-24-19(22-4-2)26-20(25-18)23-15-9-7-14(8-10-15)17(27)12-11-16-6-5-13-28-16/h5-13H,3-4H2,1-2H3,(H3,21,22,23,24,25,26)/b12-11+.
What are the key properties of (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 378.44 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 44520468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).