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

C27H32N4O2 — CID 121107033

IUPAC(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncn2)cc1
InChIInChI=1S/C27H32N4O2/c1-5-33-23-12-8-20(9-13-23)24-18-25(29-19-28-24)30-14-16-31(17-15-30)26(32)21-6-10-22(11-7-21)27(2,3)4/h6-13,18-19H,5,14-17H2,1-4H3
InChIKeyYZJJDWBSAGDAIJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.80
Rot. Bonds5

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

(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121107033) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121107033
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncn2)cc1
InChIInChI=1S/C27H32N4O2/c1-5-33-23-12-8-20(9-13-23)24-18-25(29-19-28-24)30-14-16-31(17-15-30)26(32)21-6-10-22(11-7-21)27(2,3)4/h6-13,18-19H,5,14-17H2,1-4H3
InChIKeyYZJJDWBSAGDAIJ-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106975
(5-bromo-3-pyridinyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107027
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-ethylbutan-1-one
CID 121106877
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(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]-3-methylbutan-1-one
CID 121106890
(4-ethylphenyl)-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50841152

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121107033) is (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncn2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is YZJJDWBSAGDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-5-33-23-12-8-20(9-13-23)24-18-25(29-19-28-24)30-14-16-31(17-15-30)26(32)21-6-10-22(11-7-21)27(2,3)4/h6-13,18-19H,5,14-17H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121107033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).