(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide

C20H22N4O3 — CID 55587993

IUPAC(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H22N4O3/c1-4-11-24(13-16-7-5-15(12-21)6-8-16)18(25)10-9-17-14-22(2)20(27)23(3)19(17)26/h5-10,14H,4,11,13H2,1-3H3/b10-9+
InChIKeyPCSIUONQWCINEJ-MDZDMXLPSA-N
MW366.42 g/mol
LogP1.41
Rot. Bonds6

About (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide

(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide (PubChem CID 55587993) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide
PubChem CID55587993
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H22N4O3/c1-4-11-24(13-16-7-5-15(12-21)6-8-16)18(25)10-9-17-14-22(2)20(27)23(3)19(17)26/h5-10,14H,4,11,13H2,1-3H3/b10-9+
InChIKeyPCSIUONQWCINEJ-MDZDMXLPSA-N
XLogP1.41
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
CID 112725777
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(4-cyanophenyl)methyl]-N-propylprop-2-enamide
CID 134023409
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
CID 46538357
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
N-[(4-cyanophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]-N-propylacetamide
CID 115949755
4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133384040
butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
2-amino-N-[(4-cyanophenyl)methyl]-N-propylpentanamide
CID 60944200
1-amino-N-[(4-cyanophenyl)methyl]-N-propylcyclopropane-1-carboxamide
CID 65466399
N-[(4-cyanophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103028790
2-amino-N-[(4-cyanophenyl)methyl]-2-methyl-N-propylbutanamide
CID 79805228
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 51295124

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide (CID 55587993) is (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide is CCCN(Cc1ccc(C#N)cc1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide?
The InChIKey is PCSIUONQWCINEJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-4-11-24(13-16-7-5-15(12-21)6-8-16)18(25)10-9-17-14-22(2)20(27)23(3)19(17)26/h5-10,14H,4,11,13H2,1-3H3/b10-9+.
What are the key properties of (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide?
(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 55587993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).