(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C20H24N6OS — CID 46259915

IUPAC(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(N(CC)CC)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C20H24N6OS/c1-3-24(4-2)15-9-7-14(8-10-15)13-16-17(21)26-19(22-18(16)27)28-20(23-26)25-11-5-6-12-25/h7-10,13,21H,3-6,11-12H2,1-2H3/b16-13+,21-17-
InChIKeyXIVNFQYWBHBKHX-ZXRZTKJZSA-N
MW396.52 g/mol
LogP3.21
Rot. Bonds4

About (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46259915) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46259915
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(N(CC)CC)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C20H24N6OS/c1-3-24(4-2)15-9-7-14(8-10-15)13-16-17(21)26-19(22-18(16)27)28-20(23-26)25-11-5-6-12-25/h7-10,13,21H,3-6,11-12H2,1-2H3/b16-13+,21-17-
InChIKeyXIVNFQYWBHBKHX-ZXRZTKJZSA-N
XLogP3.21
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46259915) is (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(N(CC)CC)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1.
What is the InChIKey of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is XIVNFQYWBHBKHX-ZXRZTKJZSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-3-24(4-2)15-9-7-14(8-10-15)13-16-17(21)26-19(22-18(16)27)28-20(23-26)25-11-5-6-12-25/h7-10,13,21H,3-6,11-12H2,1-2H3/b16-13+,21-17-.
What are the key properties of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 396.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46259915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).