(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine

C11H10ClN5 — CID 139357682

IUPAC(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(C)/C=C\c1ncc(-c2cc(Cl)ncn2)[nH]1
InChIInChI=1S/C11H10ClN5/c1-7(13)2-3-11-14-5-9(17-11)8-4-10(12)16-6-15-8/h2-6,13H,1H3,(H,14,17)/b3-2-,13-7+
InChIKeyDEXPWJLOAVHGCI-KHFIOEOTSA-N
MW247.69 g/mol
LogP2.57
Rot. Bonds3

About (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 139357682) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID139357682
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(C)/C=C\c1ncc(-c2cc(Cl)ncn2)[nH]1
InChIInChI=1S/C11H10ClN5/c1-7(13)2-3-11-14-5-9(17-11)8-4-10(12)16-6-15-8/h2-6,13H,1H3,(H,14,17)/b3-2-,13-7+
InChIKeyDEXPWJLOAVHGCI-KHFIOEOTSA-N
XLogP2.57
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine (CID 139357682) is (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine is [H]/N=C(C)/C=C\c1ncc(-c2cc(Cl)ncn2)[nH]1.
What is the InChIKey of (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is DEXPWJLOAVHGCI-KHFIOEOTSA-N. The full InChI is InChI=1S/C11H10ClN5/c1-7(13)2-3-11-14-5-9(17-11)8-4-10(12)16-6-15-8/h2-6,13H,1H3,(H,14,17)/b3-2-,13-7+.
What are the key properties of (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 247.69 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139357682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).