[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C29H28N4O2 — CID 121106852

IUPAC[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)cc1
InChIInChI=1S/C29H28N4O2/c1-2-35-26-14-12-24(13-15-26)27-20-28(31-21-30-27)32-16-18-33(19-17-32)29(34)25-10-8-23(9-11-25)22-6-4-3-5-7-22/h3-15,20-21H,2,16-19H2,1H3
InChIKeyLJXSQIFZFZSYCA-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.17
Rot. Bonds6

About [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 121106852) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID121106852
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)cc1
InChIInChI=1S/C29H28N4O2/c1-2-35-26-14-12-24(13-15-26)27-20-28(31-21-30-27)32-16-18-33(19-17-32)29(34)25-10-8-23(9-11-25)22-6-4-3-5-7-22/h3-15,20-21H,2,16-19H2,1H3
InChIKeyLJXSQIFZFZSYCA-UHFFFAOYSA-N
XLogP5.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106975
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
(5-bromo-3-pyridinyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107027
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 121106852) is [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)cc1.
What is the InChIKey of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is LJXSQIFZFZSYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-2-35-26-14-12-24(13-15-26)27-20-28(31-21-30-27)32-16-18-33(19-17-32)29(34)25-10-8-23(9-11-25)22-6-4-3-5-7-22/h3-15,20-21H,2,16-19H2,1H3.
What are the key properties of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 464.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 121106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).