(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide

C22H29N5O4 — CID 121075274

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc1OC
InChIInChI=1S/C22H29N5O4/c1-16-14-20(27-10-12-31-13-11-27)26-22(25-16)24-9-8-23-21(28)7-5-17-4-6-18(29-2)19(15-17)30-3/h4-7,14-15H,8-13H2,1-3H3,(H,23,28)(H,24,25,26)/b7-5+
InChIKeyGUCPUXYXBNJJHN-FNORWQNLSA-N
MW427.51 g/mol
LogP1.88
Rot. Bonds9

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide (PubChem CID 121075274) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
PubChem CID121075274
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc1OC
InChIInChI=1S/C22H29N5O4/c1-16-14-20(27-10-12-31-13-11-27)26-22(25-16)24-9-8-23-21(28)7-5-17-4-6-18(29-2)19(15-17)30-3/h4-7,14-15H,8-13H2,1-3H3,(H,23,28)(H,24,25,26)/b7-5+
InChIKeyGUCPUXYXBNJJHN-FNORWQNLSA-N
XLogP1.88
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075232
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 122325963
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71961268
(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122294107
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 1232475
(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-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide (CID 121075274) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide?
The InChIKey is GUCPUXYXBNJJHN-FNORWQNLSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-16-14-20(27-10-12-31-13-11-27)26-22(25-16)24-9-8-23-21(28)7-5-17-4-6-18(29-2)19(15-17)30-3/h4-7,14-15H,8-13H2,1-3H3,(H,23,28)(H,24,25,26)/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide has a molecular weight of 427.51 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 121075274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).