methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate

C23H24ClN5O5 — CID 43063801

IUPACmethyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C23H24ClN5O5/c1-26-19-17(21(31)27(2)23(26)33)12-15(13-25-19)20(30)29-10-8-28(9-11-29)18(22(32)34-3)14-4-6-16(24)7-5-14/h4-7,12-13,18H,8-11H2,1-3H3
InChIKeyZFVVYLHRAXHIBF-UHFFFAOYSA-N
MW485.93 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate (PubChem CID 43063801) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate
PubChem CID43063801
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C23H24ClN5O5/c1-26-19-17(21(31)27(2)23(26)33)12-15(13-25-19)20(30)29-10-8-28(9-11-29)18(22(32)34-3)14-4-6-16(24)7-5-14/h4-7,12-13,18H,8-11H2,1-3H3
InChIKeyZFVVYLHRAXHIBF-UHFFFAOYSA-N
XLogP0.96
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate (CID 43063801) is methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate?
The InChIKey is ZFVVYLHRAXHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5/c1-26-19-17(21(31)27(2)23(26)33)12-15(13-25-19)20(30)29-10-8-28(9-11-29)18(22(32)34-3)14-4-6-16(24)7-5-14/h4-7,12-13,18H,8-11H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate has a molecular weight of 485.93 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 43063801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).