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

C21H23ClN6O3 — CID 53116243

IUPAC7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCN1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(Cl)cc4)nc3n(C)c2=O)CC1
InChIInChI=1S/C21H23ClN6O3/c1-3-26-8-10-27(11-9-26)17(29)13-28-20(30)16-12-23-18(14-4-6-15(22)7-5-14)24-19(16)25(2)21(28)31/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyYHJZGXRKGPJYIL-UHFFFAOYSA-N
MW442.91 g/mol
LogP0.97
Rot. Bonds4

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

7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116243) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116243
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCN1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(Cl)cc4)nc3n(C)c2=O)CC1
InChIInChI=1S/C21H23ClN6O3/c1-3-26-8-10-27(11-9-26)17(29)13-28-20(30)16-12-23-18(14-4-6-15(22)7-5-14)24-19(16)25(2)21(28)31/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyYHJZGXRKGPJYIL-UHFFFAOYSA-N
XLogP0.97
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116142
7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116245
7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116129
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 53116238
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116428
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
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
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide
CID 53116249
ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 95087238
N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116215
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116243) is 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is CCN1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(Cl)cc4)nc3n(C)c2=O)CC1.
What is the InChIKey of 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is YHJZGXRKGPJYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-3-26-8-10-27(11-9-26)17(29)13-28-20(30)16-12-23-18(14-4-6-15(22)7-5-14)24-19(16)25(2)21(28)31/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 442.91 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).