3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H26N6O4 — CID 53116142

IUPAC3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCN1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(OC)cc4)nc3n(C)c2=O)CC1
InChIInChI=1S/C22H26N6O4/c1-4-26-9-11-27(12-10-26)18(29)14-28-21(30)17-13-23-19(24-20(17)25(2)22(28)31)15-5-7-16(32-3)8-6-15/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyOWBHALQKBGNMRF-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.33
Rot. Bonds5

About 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116142) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116142
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCN1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(OC)cc4)nc3n(C)c2=O)CC1
InChIInChI=1S/C22H26N6O4/c1-4-26-9-11-27(12-10-26)18(29)14-28-21(30)17-13-23-19(24-20(17)25(2)22(28)31)15-5-7-16(32-3)8-6-15/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyOWBHALQKBGNMRF-UHFFFAOYSA-N
XLogP0.33
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116129
7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116243
7-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20973874
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116428
7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116245
2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53116147
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 95087238
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
N-(furan-2-ylmethyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116135
N-(4-ethoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116306

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116142) is 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is CCN1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(OC)cc4)nc3n(C)c2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is OWBHALQKBGNMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-4-26-9-11-27(12-10-26)18(29)14-28-21(30)17-13-23-19(24-20(17)25(2)22(28)31)15-5-7-16(32-3)8-6-15/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 438.49 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).