(Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine

C23H24N8O — CID 146179486

IUPAC(Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine
SMILESC=C1NC(c2ccc3nc[nH]c3c2)=C/C(=N\c2ccc(N3CCOCC3)cn2)N1/N=C\C
InChIInChI=1S/C23H24N8O/c1-3-27-31-16(2)28-20(17-4-6-19-21(12-17)26-15-25-19)13-23(31)29-22-7-5-18(14-24-22)30-8-10-32-11-9-30/h3-7,12-15,28H,2,8-11H2,1H3,(H,25,26)/b27-3-,29-23+
InChIKeyIPQGOEIQFOBONL-QPLHZFKKSA-N
MW428.50 g/mol
LogP3.25
Rot. Bonds4

About (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine

(Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine (PubChem CID 146179486) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine.

Molecular Properties

Compound Name(Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine
PubChem CID146179486
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine
SMILESC=C1NC(c2ccc3nc[nH]c3c2)=C/C(=N\c2ccc(N3CCOCC3)cn2)N1/N=C\C
InChIInChI=1S/C23H24N8O/c1-3-27-31-16(2)28-20(17-4-6-19-21(12-17)26-15-25-19)13-23(31)29-22-7-5-18(14-24-22)30-8-10-32-11-9-30/h3-7,12-15,28H,2,8-11H2,1H3,(H,25,26)/b27-3-,29-23+
InChIKeyIPQGOEIQFOBONL-QPLHZFKKSA-N
XLogP3.25
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine?
The IUPAC name of (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine (CID 146179486) is (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine.
What is the SMILES notation for (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine?
The canonical SMILES for (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine is C=C1NC(c2ccc3nc[nH]c3c2)=C/C(=N\c2ccc(N3CCOCC3)cn2)N1/N=C\C.
What is the InChIKey of (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine?
The InChIKey is IPQGOEIQFOBONL-QPLHZFKKSA-N. The full InChI is InChI=1S/C23H24N8O/c1-3-27-31-16(2)28-20(17-4-6-19-21(12-17)26-15-25-19)13-23(31)29-22-7-5-18(14-24-22)30-8-10-32-11-9-30/h3-7,12-15,28H,2,8-11H2,1H3,(H,25,26)/b27-3-,29-23+.
What are the key properties of (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine?
(Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine has a molecular weight of 428.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(3H-benzimidazol-5-yl)-3-[(Z)-ethylideneamino]-2-methylidene-N-(5-morpholin-4-yl-2-pyridinyl)-1H-pyrimidin-4-imine is sourced from PubChem (CID 146179486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).