6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one

C16H18FN3O — CID 155000256

IUPAC6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one
SMILESC/C=C\C(Cn1c(C)nc2c(c1=O)C=C(F)C=CC2)=N/C
InChIInChI=1S/C16H18FN3O/c1-4-6-13(18-3)10-20-11(2)19-15-8-5-7-12(17)9-14(15)16(20)21/h4-7,9H,8,10H2,1-3H3/b6-4-,18-13+
InChIKeyCRSQDUHTNLMYRW-PULYMLJFSA-N
MW287.34 g/mol
LogP2.62
Rot. Bonds3

About 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one

6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one (PubChem CID 155000256) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one
PubChem CID155000256
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one
SMILESC/C=C\C(Cn1c(C)nc2c(c1=O)C=C(F)C=CC2)=N/C
InChIInChI=1S/C16H18FN3O/c1-4-6-13(18-3)10-20-11(2)19-15-8-5-7-12(17)9-14(15)16(20)21/h4-7,9H,8,10H2,1-3H3/b6-4-,18-13+
InChIKeyCRSQDUHTNLMYRW-PULYMLJFSA-N
XLogP2.62
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
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 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one?
The IUPAC name of 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one (CID 155000256) is 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one is C/C=C\C(Cn1c(C)nc2c(c1=O)C=C(F)C=CC2)=N/C.
What is the InChIKey of 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one?
The InChIKey is CRSQDUHTNLMYRW-PULYMLJFSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-4-6-13(18-3)10-20-11(2)19-15-8-5-7-12(17)9-14(15)16(20)21/h4-7,9H,8,10H2,1-3H3/b6-4-,18-13+.
What are the key properties of 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one?
6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one has a molecular weight of 287.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 155000256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).