(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H24N6O3 — CID 121167730

IUPAC(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)ncn1
InChIInChI=1S/C22H24N6O3/c1-3-31-21-13-19(24-15-26-21)22(29)28-10-8-27(9-11-28)20-12-18(23-14-25-20)16-4-6-17(30-2)7-5-16/h4-7,12-15H,3,8-11H2,1-2H3
InChIKeyDMRLHNYVYZGOAW-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.30
Rot. Bonds6

About (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121167730) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121167730
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)ncn1
InChIInChI=1S/C22H24N6O3/c1-3-31-21-13-19(24-15-26-21)22(29)28-10-8-27(9-11-28)20-12-18(23-14-25-20)16-4-6-17(30-2)7-5-16/h4-7,12-15H,3,8-11H2,1-2H3
InChIKeyDMRLHNYVYZGOAW-UHFFFAOYSA-N
XLogP2.30
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 90516855
(3,5-dimethylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90516881
6-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carbonyl]-2-methylpyridazin-3-one
CID 90516980
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
[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
(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]-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 121106998
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
5-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90516890
1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90517017

Frequently Asked Questions

What is the IUPAC name of (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121167730) is (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)ncn1.
What is the InChIKey of (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is DMRLHNYVYZGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-3-31-21-13-19(24-15-26-21)22(29)28-10-8-27(9-11-28)20-12-18(23-14-25-20)16-4-6-17(30-2)7-5-16/h4-7,12-15H,3,8-11H2,1-2H3.
What are the key properties of (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 420.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121167730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).