1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

C17H24N6OS — CID 67564157

IUPAC1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCC1=CS/C(=C(/N)c2ccnc(NCCCN3CCCC3=O)n2)N1
InChIInChI=1S/C17H24N6OS/c1-2-12-11-25-16(21-12)15(18)13-6-8-20-17(22-13)19-7-4-10-23-9-3-5-14(23)24/h6,8,11,21H,2-5,7,9-10,18H2,1H3,(H,19,20,22)/b16-15+
InChIKeyCFENWAMPXCVHQF-FOCLMDBBSA-N
MW360.49 g/mol
LogP2.07
Rot. Bonds7

About 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 67564157) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID67564157
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCC1=CS/C(=C(/N)c2ccnc(NCCCN3CCCC3=O)n2)N1
InChIInChI=1S/C17H24N6OS/c1-2-12-11-25-16(21-12)15(18)13-6-8-20-17(22-13)19-7-4-10-23-9-3-5-14(23)24/h6,8,11,21H,2-5,7,9-10,18H2,1H3,(H,19,20,22)/b16-15+
InChIKeyCFENWAMPXCVHQF-FOCLMDBBSA-N
XLogP2.07
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (CID 67564157) is 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is CCC1=CS/C(=C(/N)c2ccnc(NCCCN3CCCC3=O)n2)N1.
What is the InChIKey of 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is CFENWAMPXCVHQF-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-2-12-11-25-16(21-12)15(18)13-6-8-20-17(22-13)19-7-4-10-23-9-3-5-14(23)24/h6,8,11,21H,2-5,7,9-10,18H2,1H3,(H,19,20,22)/b16-15+.
What are the key properties of 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 360.49 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 67564157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).