5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C21H22ClN5O4 — CID 53027853

IUPAC5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C21H22ClN5O4/c1-23-16(28)12-15(17-18(23)24(2)21(31)25(3)20(17)30)19(29)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyQGOQOXIQJCZAIL-UHFFFAOYSA-N
MW443.89 g/mol
LogP0.55
Rot. Bonds2

About 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 53027853) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID53027853
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C21H22ClN5O4/c1-23-16(28)12-15(17-18(23)24(2)21(31)25(3)20(17)30)19(29)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyQGOQOXIQJCZAIL-UHFFFAOYSA-N
XLogP0.55
TPSA89.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3,8-trimethyl-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 53006495
[4-(4-chlorophenyl)piperazin-1-yl]-(4,5-dimethylthiophen-3-yl)methanone
CID 1247359
5-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 71778354
5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(4-fluorophenyl)-3,7-dimethylpyrazolo[5,4-b]pyridin-4-one
CID 50829319
3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 77092812
[4-(4-chlorophenyl)piperazin-1-yl]-(4-methylthieno[3,2-b]pyrrol-5-yl)methanone
CID 20877123
(4-bromo-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754580
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-methyl-3H-indol-2-one
CID 53160576
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110692830
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 42589979

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 53027853) is 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc(=O)n(C)c2n(C)c1=O.
What is the InChIKey of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is QGOQOXIQJCZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-23-16(28)12-15(17-18(23)24(2)21(31)25(3)20(17)30)19(29)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 443.89 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 53027853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).