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

C13H16N4O2 — CID 113388417

IUPAC(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCCN(CC(C)C#N)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H16N4O2/c1-3-17(9-10(2)6-14)13-15-7-11(8-16-13)4-5-12(18)19/h4-5,7-8,10H,3,9H2,1-2H3,(H,18,19)/b5-4+
InChIKeyBTOKMEOSQPLNBG-SNAWJCMRSA-N
MW260.30 g/mol
LogP1.56
Rot. Bonds6

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

(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 113388417) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID113388417
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCCN(CC(C)C#N)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H16N4O2/c1-3-17(9-10(2)6-14)13-15-7-11(8-16-13)4-5-12(18)19/h4-5,7-8,10H,3,9H2,1-2H3,(H,18,19)/b5-4+
InChIKeyBTOKMEOSQPLNBG-SNAWJCMRSA-N
XLogP1.56
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.56
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-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388418
(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 54988726
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918853
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
3-[ethyl-(3-methylpyrazin-2-yl)amino]-2-methylpropanenitrile
CID 83065176
3-[ethyl(quinazolin-2-yl)amino]-2-methylpropanenitrile
CID 114788703
3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76988422
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
3-[ethyl-(5-methylpyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 63208615
3-[(5-aminopyrazin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 80653025

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid (CID 113388417) is (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid is CCN(CC(C)C#N)c1ncc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is BTOKMEOSQPLNBG-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-17(9-10(2)6-14)13-15-7-11(8-16-13)4-5-12(18)19/h4-5,7-8,10H,3,9H2,1-2H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.56, 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-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 113388417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).