(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide

C21H25N5O4 — CID 122294107

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1nc(NCCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(N2CCOCC2)n1
InChIInChI=1S/C21H25N5O4/c1-15-24-19(13-20(25-15)26-8-10-28-11-9-26)22-6-7-23-21(27)5-3-16-2-4-17-18(12-16)30-14-29-17/h2-5,12-13H,6-11,14H2,1H3,(H,23,27)(H,22,24,25)/b5-3+
InChIKeyCOISRLAMAPTNAG-HWKANZROSA-N
MW411.46 g/mol
LogP1.59
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide (PubChem CID 122294107) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
PubChem CID122294107
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1nc(NCCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(N2CCOCC2)n1
InChIInChI=1S/C21H25N5O4/c1-15-24-19(13-20(25-15)26-8-10-28-11-9-26)22-6-7-23-21(27)5-3-16-2-4-17-18(12-16)30-14-29-17/h2-5,12-13H,6-11,14H2,1H3,(H,23,27)(H,22,24,25)/b5-3+
InChIKeyCOISRLAMAPTNAG-HWKANZROSA-N
XLogP1.59
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.59
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

N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 70702870
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318760
4-acetyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122294236
2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122293902
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122307398
4-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699188
4-chloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700161
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
CID 121075274
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide (CID 122294107) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide is Cc1nc(NCCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(N2CCOCC2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The InChIKey is COISRLAMAPTNAG-HWKANZROSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-15-24-19(13-20(25-15)26-8-10-28-11-9-26)22-6-7-23-21(27)5-3-16-2-4-17-18(12-16)30-14-29-17/h2-5,12-13H,6-11,14H2,1H3,(H,23,27)(H,22,24,25)/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122294107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).