3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

C26H26N6O4 — CID 53116428

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccccc4)nc3n(C)c2=O)CC1
InChIInChI=1S/C26H26N6O4/c1-29-24-19(16-27-23(28-24)18-8-4-3-5-9-18)25(34)32(26(29)35)17-22(33)31-14-12-30(13-15-31)20-10-6-7-11-21(20)36-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeyPBRRHUKROWEMLU-UHFFFAOYSA-N
MW486.53 g/mol
LogP1.51
Rot. Bonds5

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116428) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116428
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccccc4)nc3n(C)c2=O)CC1
InChIInChI=1S/C26H26N6O4/c1-29-24-19(16-27-23(28-24)18-8-4-3-5-9-18)25(34)32(26(29)35)17-22(33)31-14-12-30(13-15-31)20-10-6-7-11-21(20)36-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeyPBRRHUKROWEMLU-UHFFFAOYSA-N
XLogP1.51
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 51.51
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
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116142
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
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
7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116245
6-ethyl-5-methoxy-1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 18567212
7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde
CID 174656074
1-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 1433541
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
7-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-methyl-2-phenylpurin-8-one
CID 22617809

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116428) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccccc4)nc3n(C)c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is PBRRHUKROWEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-29-24-19(16-27-23(28-24)18-8-4-3-5-9-18)25(34)32(26(29)35)17-22(33)31-14-12-30(13-15-31)20-10-6-7-11-21(20)36-2/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 486.53 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).