(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid

C13H17N3O3 — CID 103339644

IUPAC(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESC=CCN(CCOC)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H17N3O3/c1-3-6-16(7-8-19-2)13-14-9-11(10-15-13)4-5-12(17)18/h3-5,9-10H,1,6-8H2,2H3,(H,17,18)/b5-4+
InChIKeyJLRYEGZRIPRGEX-SNAWJCMRSA-N
MW263.30 g/mol
LogP1.21
Rot. Bonds8

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

(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 103339644) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID103339644
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESC=CCN(CCOC)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H17N3O3/c1-3-6-16(7-8-19-2)13-14-9-11(10-15-13)4-5-12(17)18/h3-5,9-10H,1,6-8H2,2H3,(H,17,18)/b5-4+
InChIKeyJLRYEGZRIPRGEX-SNAWJCMRSA-N
XLogP1.21
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339652
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
5-[(tert-butylamino)methyl]-N-(2-methoxyethyl)-4-methyl-N-prop-2-enylpyrimidin-2-amine
CID 103340085
(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388418
(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
3-[5-[ethyl(2-methoxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909118
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid (CID 103339644) is (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid is C=CCN(CCOC)c1ncc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is JLRYEGZRIPRGEX-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-6-16(7-8-19-2)13-14-9-11(10-15-13)4-5-12(17)18/h3-5,9-10H,1,6-8H2,2H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 103339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).