[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate

C23H22N4O3 — CID 108736692

IUPAC[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C23H22N4O3/c1-17(28)30-20-9-7-19(8-10-20)23(29)27-13-11-26(12-14-27)22-15-21(24-16-25-22)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3
InChIKeyBZEPQNVEKBILKN-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.03
Rot. Bonds4

About [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate

[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108736692) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID108736692
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C23H22N4O3/c1-17(28)30-20-9-7-19(8-10-20)23(29)27-13-11-26(12-14-27)22-15-21(24-16-25-22)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3
InChIKeyBZEPQNVEKBILKN-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
(3,5-dimethylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90516881
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
5-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90516890

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate (CID 108736692) is [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1.
What is the InChIKey of [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is BZEPQNVEKBILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-17(28)30-20-9-7-19(8-10-20)23(29)27-13-11-26(12-14-27)22-15-21(24-16-25-22)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3.
What are the key properties of [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate?
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 402.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108736692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).