(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid

C12H14N4O2 — CID 113388418

IUPAC(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCCN(CCC#N)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H14N4O2/c1-2-16(7-3-6-13)12-14-8-10(9-15-12)4-5-11(17)18/h4-5,8-9H,2-3,7H2,1H3,(H,17,18)/b5-4+
InChIKeyJMGYSLIAMSRORG-SNAWJCMRSA-N
MW246.27 g/mol
LogP1.31
Rot. Bonds6

About (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 113388418) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID113388418
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCCN(CCC#N)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H14N4O2/c1-2-16(7-3-6-13)12-14-8-10(9-15-12)4-5-11(17)18/h4-5,8-9H,2-3,7H2,1H3,(H,17,18)/b5-4+
InChIKeyJMGYSLIAMSRORG-SNAWJCMRSA-N
XLogP1.31
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388417
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 103339644
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983654
(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76988422
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid (CID 113388418) is (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid is CCN(CCC#N)c1ncc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is JMGYSLIAMSRORG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-16(7-3-6-13)12-14-8-10(9-15-12)4-5-11(17)18/h4-5,8-9H,2-3,7H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 113388418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).