(Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid

C14H11N5O2 — CID 21315626

IUPAC(Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid
SMILESC/C(Nc1ccnc(-c2ccncc2)n1)=C(\C#N)C(=O)O
InChIInChI=1S/C14H11N5O2/c1-9(11(8-15)14(20)21)18-12-4-7-17-13(19-12)10-2-5-16-6-3-10/h2-7H,1H3,(H,20,21)(H,17,18,19)/b11-9-
InChIKeyTWEVHOTUXNOWAG-LUAWRHEFSA-N
MW281.28 g/mol
LogP1.83
Rot. Bonds4

About (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid

(Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid (PubChem CID 21315626) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid
PubChem CID21315626
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name(Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid
SMILESC/C(Nc1ccnc(-c2ccncc2)n1)=C(\C#N)C(=O)O
InChIInChI=1S/C14H11N5O2/c1-9(11(8-15)14(20)21)18-12-4-7-17-13(19-12)10-2-5-16-6-3-10/h2-7H,1H3,(H,20,21)(H,17,18,19)/b11-9-
InChIKeyTWEVHOTUXNOWAG-LUAWRHEFSA-N
XLogP1.83
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid (CID 21315626) is (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid is C/C(Nc1ccnc(-c2ccncc2)n1)=C(\C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid?
The InChIKey is TWEVHOTUXNOWAG-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-9(11(8-15)14(20)21)18-12-4-7-17-13(19-12)10-2-5-16-6-3-10/h2-7H,1H3,(H,20,21)(H,17,18,19)/b11-9-.
What are the key properties of (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid?
(Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 21315626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).