(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide

C18H20N4O3 — CID 131923984

IUPAC(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cnc(N)nc1
InChIInChI=1S/C18H20N4O3/c1-12(2)22(10-13-3-5-15-16(7-13)25-11-24-15)17(23)6-4-14-8-20-18(19)21-9-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21)/b6-4+
InChIKeyHWRXSMVCZJJWMV-GQCTYLIASA-N
MW340.38 g/mol
LogP2.24
Rot. Bonds5

About (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide

(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide (PubChem CID 131923984) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide
PubChem CID131923984
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cnc(N)nc1
InChIInChI=1S/C18H20N4O3/c1-12(2)22(10-13-3-5-15-16(7-13)25-11-24-15)17(23)6-4-14-8-20-18(19)21-9-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21)/b6-4+
InChIKeyHWRXSMVCZJJWMV-GQCTYLIASA-N
XLogP2.24
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.24
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)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 66967348
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10094244
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 18192635
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide (CID 131923984) is (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cnc(N)nc1.
What is the InChIKey of (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is HWRXSMVCZJJWMV-GQCTYLIASA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(2)22(10-13-3-5-15-16(7-13)25-11-24-15)17(23)6-4-14-8-20-18(19)21-9-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21)/b6-4+.
What are the key properties of (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide?
(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 340.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 131923984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).