(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

C20H24N4O3 — CID 72718012

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2nccc(N3CCCC3)n2)cc1OC
InChIInChI=1S/C20H24N4O3/c1-26-16-7-5-15(13-17(16)27-2)6-8-20(25)22-14-18-21-10-9-19(23-18)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)/b8-6+
InChIKeyJDWWCZNQIIRDLS-SOFGYWHQSA-N
MW368.44 g/mol
LogP2.42
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 72718012) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID72718012
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2nccc(N3CCCC3)n2)cc1OC
InChIInChI=1S/C20H24N4O3/c1-26-16-7-5-15(13-17(16)27-2)6-8-20(25)22-14-18-21-10-9-19(23-18)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)/b8-6+
InChIKeyJDWWCZNQIIRDLS-SOFGYWHQSA-N
XLogP2.42
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.42
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-(4-ethoxy-3-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 37312632
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318760
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 121109116
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 121137119
7-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 122317401
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966662
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
2,2-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 72717995
(E)-3-(4-methoxyphenyl)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]prop-2-enamide
CID 122353175
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
CID 121075274
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (CID 72718012) is (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nccc(N3CCCC3)n2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is JDWWCZNQIIRDLS-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-16-7-5-15(13-17(16)27-2)6-8-20(25)22-14-18-21-10-9-19(23-18)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 368.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 72718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).