3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one

C12H12IN3O — CID 163527374

IUPAC3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=NC(C)c1nc2cccc(C)n2c(=O)c1I
InChIInChI=1S/C12H12IN3O/c1-7-5-4-6-9-15-11(8(2)14-3)10(13)12(17)16(7)9/h4-6,8H,3H2,1-2H3
InChIKeyDPXQCTGKBYYQNW-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.37
Rot. Bonds2

About 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one

3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 163527374) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID163527374
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=NC(C)c1nc2cccc(C)n2c(=O)c1I
InChIInChI=1S/C12H12IN3O/c1-7-5-4-6-9-15-11(8(2)14-3)10(13)12(17)16(7)9/h4-6,8H,3H2,1-2H3
InChIKeyDPXQCTGKBYYQNW-UHFFFAOYSA-N
XLogP2.37
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one (CID 163527374) is 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one is C=NC(C)c1nc2cccc(C)n2c(=O)c1I.
What is the InChIKey of 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DPXQCTGKBYYQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-7-5-4-6-9-15-11(8(2)14-3)10(13)12(17)16(7)9/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one?
3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 341.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-methyl-2-[1-(methylideneamino)ethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 163527374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).