3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide

C17H20N4O3 — CID 71960697

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cnc(N(C)C)nc2)cc1OC
InChIInChI=1S/C17H20N4O3/c1-21(2)17-18-10-13(11-19-17)20-16(22)8-6-12-5-7-14(23-3)15(9-12)24-4/h5-11H,1-4H3,(H,20,22)
InChIKeyXCTVPHCXGPQXOW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.21
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide (PubChem CID 71960697) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
PubChem CID71960697
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cnc(N(C)C)nc2)cc1OC
InChIInChI=1S/C17H20N4O3/c1-21(2)17-18-10-13(11-19-17)20-16(22)8-6-12-5-7-14(23-3)15(9-12)24-4/h5-11H,1-4H3,(H,20,22)
InChIKeyXCTVPHCXGPQXOW-UHFFFAOYSA-N
XLogP2.21
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.21
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-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71789950
N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 91939644
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 71789833
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
(E)-N-[4-(dimethylamino)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 78776552
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956071
3-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyanilino)phenyl]prop-2-enamide
CID 3469016

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide (CID 71960697) is 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2cnc(N(C)C)nc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is XCTVPHCXGPQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-21(2)17-18-10-13(11-19-17)20-16(22)8-6-12-5-7-14(23-3)15(9-12)24-4/h5-11H,1-4H3,(H,20,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 71960697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).