(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid

C20H24N4O4 — CID 118468049

IUPAC(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2/C(=C\N(C)C)C(=O)O)nc1
InChIInChI=1S/C20H24N4O4/c1-12-21-9-16(17(20(25)26)10-24(2)3)19(23-12)28-11-13-7-15(13)18-6-5-14(27-4)8-22-18/h5-6,8-10,13,15H,7,11H2,1-4H3,(H,25,26)/b17-10+/t13-,15+/m1/s1
InChIKeyRJKKUCTYJSIYNY-HSSLNXBLSA-N
MW384.44 g/mol
LogP2.36
Rot. Bonds8

About (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid

(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid (PubChem CID 118468049) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid
PubChem CID118468049
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2/C(=C\N(C)C)C(=O)O)nc1
InChIInChI=1S/C20H24N4O4/c1-12-21-9-16(17(20(25)26)10-24(2)3)19(23-12)28-11-13-7-15(13)18-6-5-14(27-4)8-22-18/h5-6,8-10,13,15H,7,11H2,1-4H3,(H,25,26)/b17-10+/t13-,15+/m1/s1
InChIKeyRJKKUCTYJSIYNY-HSSLNXBLSA-N
XLogP2.36
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid (CID 118468049) is (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2/C(=C\N(C)C)C(=O)O)nc1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is RJKKUCTYJSIYNY-HSSLNXBLSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-12-21-9-16(17(20(25)26)10-24(2)3)19(23-12)28-11-13-7-15(13)18-6-5-14(27-4)8-22-18/h5-6,8-10,13,15H,7,11H2,1-4H3,(H,25,26)/b17-10+/t13-,15+/m1/s1.
What are the key properties of (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid?
(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 118468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).