6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one

C16H20ClN3O2 — CID 159052715

IUPAC6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one
SMILES[C-]#[N+]C1(CC(=O)Cn2c(CCCCC)nc(Cl)cc2=O)CC1
InChIInChI=1S/C16H20ClN3O2/c1-3-4-5-6-14-19-13(17)9-15(22)20(14)11-12(21)10-16(18-2)7-8-16/h9H,3-8,10-11H2,1H3
InChIKeyDFFLMNRGQYJZCO-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.04
Rot. Bonds8

About 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one

6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one (PubChem CID 159052715) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one
PubChem CID159052715
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one
SMILES[C-]#[N+]C1(CC(=O)Cn2c(CCCCC)nc(Cl)cc2=O)CC1
InChIInChI=1S/C16H20ClN3O2/c1-3-4-5-6-14-19-13(17)9-15(22)20(14)11-12(21)10-16(18-2)7-8-16/h9H,3-8,10-11H2,1H3
InChIKeyDFFLMNRGQYJZCO-UHFFFAOYSA-N
XLogP3.04
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one (CID 159052715) is 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one is [C-]#[N+]C1(CC(=O)Cn2c(CCCCC)nc(Cl)cc2=O)CC1.
What is the InChIKey of 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one?
The InChIKey is DFFLMNRGQYJZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-3-4-5-6-14-19-13(17)9-15(22)20(14)11-12(21)10-16(18-2)7-8-16/h9H,3-8,10-11H2,1H3.
What are the key properties of 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one?
6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one has a molecular weight of 321.81 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one is sourced from PubChem (CID 159052715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).