8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H28ClN3O3 — CID 137220575

IUPAC8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC/C=C(\C=C/CCl)c1nc2c(c(=O)[nH]1)CCN(C(=O)CO)C2CCCC
InChIInChI=1S/C20H28ClN3O3/c1-3-5-9-16-18-15(10-12-24(16)17(26)13-25)20(27)23-19(22-18)14(7-4-2)8-6-11-21/h6-8,16,25H,3-5,9-13H2,1-2H3,(H,22,23,27)/b8-6-,14-7+
InChIKeyLZIYDLKAHDOLMH-VGVFFUEXSA-N
MW393.92 g/mol
LogP2.97
Rot. Bonds8

About 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137220575) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137220575
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC/C=C(\C=C/CCl)c1nc2c(c(=O)[nH]1)CCN(C(=O)CO)C2CCCC
InChIInChI=1S/C20H28ClN3O3/c1-3-5-9-16-18-15(10-12-24(16)17(26)13-25)20(27)23-19(22-18)14(7-4-2)8-6-11-21/h6-8,16,25H,3-5,9-13H2,1-2H3,(H,22,23,27)/b8-6-,14-7+
InChIKeyLZIYDLKAHDOLMH-VGVFFUEXSA-N
XLogP2.97
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137220575) is 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC/C=C(\C=C/CCl)c1nc2c(c(=O)[nH]1)CCN(C(=O)CO)C2CCCC.
What is the InChIKey of 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LZIYDLKAHDOLMH-VGVFFUEXSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-3-5-9-16-18-15(10-12-24(16)17(26)13-25)20(27)23-19(22-18)14(7-4-2)8-6-11-21/h6-8,16,25H,3-5,9-13H2,1-2H3,(H,22,23,27)/b8-6-,14-7+.
What are the key properties of 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 393.92 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-[(2Z,4E)-1-chlorohepta-2,4-dien-4-yl]-7-(2-hydroxyacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137220575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).