ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate

C20H24N4O2 — CID 86603679

IUPACethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)nc1
InChIInChI=1S/C20H24N4O2/c1-2-26-19(25)9-8-17-12-21-20(22-13-17)23-18-10-11-24(15-18)14-16-6-4-3-5-7-16/h3-9,12-13,18H,2,10-11,14-15H2,1H3,(H,21,22,23)/b9-8+/t18-/m1/s1
InChIKeyAJNBDSDESGGXFA-GFOMBABLSA-N
MW352.44 g/mol
LogP2.74
Rot. Bonds7

About ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate (PubChem CID 86603679) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
PubChem CID86603679
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Nameethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)nc1
InChIInChI=1S/C20H24N4O2/c1-2-26-19(25)9-8-17-12-21-20(22-13-17)23-18-10-11-24(15-18)14-16-6-4-3-5-7-16/h3-9,12-13,18H,2,10-11,14-15H2,1H3,(H,21,22,23)/b9-8+/t18-/m1/s1
InChIKeyAJNBDSDESGGXFA-GFOMBABLSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.74
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

ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-ethylpyrimidin-2-amine
CID 97203878
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate (CID 86603679) is ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)nc1.
What is the InChIKey of ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate?
The InChIKey is AJNBDSDESGGXFA-GFOMBABLSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-26-19(25)9-8-17-12-21-20(22-13-17)23-18-10-11-24(15-18)14-16-6-4-3-5-7-16/h3-9,12-13,18H,2,10-11,14-15H2,1H3,(H,21,22,23)/b9-8+/t18-/m1/s1.
What are the key properties of ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 352.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 86603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).