2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one

C35H40N4O3 — CID 136999343

IUPAC2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one
SMILESCCCOc1ccc(C(=O)c2ccccc2)c(N2CCN(Cc3ccccc3)CC2)c1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C35H40N4O3/c1-4-23-42-30-18-17-28(33(40)26-15-11-8-12-16-26)32(31(30)34-36-29(6-3)27(5-2)35(41)37-34)39-21-19-38(20-22-39)24-25-13-9-7-10-14-25/h7-18H,4-6,19-24H2,1-3H3,(H,36,37,41)
InChIKeyOSNATWUUKBSRMD-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.90
Rot. Bonds11

About 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one

2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one (PubChem CID 136999343) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one
PubChem CID136999343
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC Name2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one
SMILESCCCOc1ccc(C(=O)c2ccccc2)c(N2CCN(Cc3ccccc3)CC2)c1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C35H40N4O3/c1-4-23-42-30-18-17-28(33(40)26-15-11-8-12-16-26)32(31(30)34-36-29(6-3)27(5-2)35(41)37-34)39-21-19-38(20-22-39)24-25-13-9-7-10-14-25/h7-18H,4-6,19-24H2,1-3H3,(H,36,37,41)
InChIKeyOSNATWUUKBSRMD-UHFFFAOYSA-N
XLogP5.90
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one (CID 136999343) is 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one is CCCOc1ccc(C(=O)c2ccccc2)c(N2CCN(Cc3ccccc3)CC2)c1-c1nc(CC)c(CC)c(=O)[nH]1.
What is the InChIKey of 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one?
The InChIKey is OSNATWUUKBSRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-4-23-42-30-18-17-28(33(40)26-15-11-8-12-16-26)32(31(30)34-36-29(6-3)27(5-2)35(41)37-34)39-21-19-38(20-22-39)24-25-13-9-7-10-14-25/h7-18H,4-6,19-24H2,1-3H3,(H,36,37,41).
What are the key properties of 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one?
2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one has a molecular weight of 564.73 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-2-(4-benzylpiperazin-1-yl)-6-propoxyphenyl]-4,5-diethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136999343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).