(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide

C18H20N4O3 — CID 122356239

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
SMILESCc1nc(N(C)C)nc(C)c1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O3/c1-11-17(12(2)20-18(19-11)22(3)4)21-16(23)8-6-13-5-7-14-15(9-13)25-10-24-14/h5-9H,10H2,1-4H3,(H,21,23)/b8-6+
InChIKeyJJSYHIWYLZCALI-SOFGYWHQSA-N
MW340.38 g/mol
LogP2.54
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide (PubChem CID 122356239) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
PubChem CID122356239
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
SMILESCc1nc(N(C)C)nc(C)c1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O3/c1-11-17(12(2)20-18(19-11)22(3)4)21-16(23)8-6-13-5-7-14-15(9-13)25-10-24-14/h5-9H,10H2,1-4H3,(H,21,23)/b8-6+
InChIKeyJJSYHIWYLZCALI-SOFGYWHQSA-N
XLogP2.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide
CID 43853807
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 16850005
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide (CID 122356239) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide is Cc1nc(N(C)C)nc(C)c1NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
The InChIKey is JJSYHIWYLZCALI-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-17(12(2)20-18(19-11)22(3)4)21-16(23)8-6-13-5-7-14-15(9-13)25-10-24-14/h5-9H,10H2,1-4H3,(H,21,23)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide has a molecular weight of 340.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 122356239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).