7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C19H18ClN5O4 — CID 53116245

IUPAC7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CC(=O)N2CCOCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C19H18ClN5O4/c1-23-17-14(10-21-16(22-17)12-2-4-13(20)5-3-12)18(27)25(19(23)28)11-15(26)24-6-8-29-9-7-24/h2-5,10H,6-9,11H2,1H3
InChIKeyXTHICBJJOKVUGE-UHFFFAOYSA-N
MW415.84 g/mol
LogP0.67
Rot. Bonds3

About 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116245) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116245
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CC(=O)N2CCOCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C19H18ClN5O4/c1-23-17-14(10-21-16(22-17)12-2-4-13(20)5-3-12)18(27)25(19(23)28)11-15(26)24-6-8-29-9-7-24/h2-5,10H,6-9,11H2,1H3
InChIKeyXTHICBJJOKVUGE-UHFFFAOYSA-N
XLogP0.67
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53116304
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
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-methyl-N-(2-methylphenyl)acetamide
CID 53116249
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116428
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95087229
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116245) is 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)n(CC(=O)N2CCOCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XTHICBJJOKVUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-23-17-14(10-21-16(22-17)12-2-4-13(20)5-3-12)18(27)25(19(23)28)11-15(26)24-6-8-29-9-7-24/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 415.84 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).