[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone

C30H28N4O3 — CID 121106863

IUPAC[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)ncn2)cc1
InChIInChI=1S/C30H28N4O3/c1-2-36-22-13-11-21(12-14-22)25-19-28(32-20-31-25)33-15-17-34(18-16-33)30(35)29-23-7-3-5-9-26(23)37-27-10-6-4-8-24(27)29/h3-14,19-20,29H,2,15-18H2,1H3
InChIKeyQSGBHPKEBYCXAV-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.13
Rot. Bonds5

About [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone

[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 121106863) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID121106863
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)ncn2)cc1
InChIInChI=1S/C30H28N4O3/c1-2-36-22-13-11-21(12-14-22)25-19-28(32-20-31-25)33-15-17-34(18-16-33)30(35)29-23-7-3-5-9-26(23)37-27-10-6-4-8-24(27)29/h3-14,19-20,29H,2,15-18H2,1H3
InChIKeyQSGBHPKEBYCXAV-UHFFFAOYSA-N
XLogP5.13
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
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]-2-phenylethanone
CID 121106819
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
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-naphthalen-2-yloxyethanone
CID 121106826
(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107045
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121106959
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone (CID 121106863) is [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone is CCOc1ccc(-c2cc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)ncn2)cc1.
What is the InChIKey of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is QSGBHPKEBYCXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-2-36-22-13-11-21(12-14-22)25-19-28(32-20-31-25)33-15-17-34(18-16-33)30(35)29-23-7-3-5-9-26(23)37-27-10-6-4-8-24(27)29/h3-14,19-20,29H,2,15-18H2,1H3.
What are the key properties of [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 492.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 121106863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).