6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one

C22H30ClN3O2 — CID 157437574

IUPAC6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
SMILESCCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)CCCN(C)C
InChIInChI=1S/C22H30ClN3O2/c1-4-5-6-9-21-24-20(17-10-12-18(23)13-11-17)15-22(28)26(21)16-19(27)8-7-14-25(2)3/h10-13,15H,4-9,14,16H2,1-3H3
InChIKeyBRHBYJYRERTPIT-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.21
Rot. Bonds11

About 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one

6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one (PubChem CID 157437574) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
PubChem CID157437574
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
SMILESCCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)CCCN(C)C
InChIInChI=1S/C22H30ClN3O2/c1-4-5-6-9-21-24-20(17-10-12-18(23)13-11-17)15-22(28)26(21)16-19(27)8-7-14-25(2)3/h10-13,15H,4-9,14,16H2,1-3H3
InChIKeyBRHBYJYRERTPIT-UHFFFAOYSA-N
XLogP4.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one (CID 157437574) is 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one is CCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)CCCN(C)C.
What is the InChIKey of 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one?
The InChIKey is BRHBYJYRERTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-4-5-6-9-21-24-20(17-10-12-18(23)13-11-17)15-22(28)26(21)16-19(27)8-7-14-25(2)3/h10-13,15H,4-9,14,16H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one?
6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one has a molecular weight of 403.95 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one is sourced from PubChem (CID 157437574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).