2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide

C23H27ClN6O3 — CID 95087229

IUPAC2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
SMILESC[C@@H]1CCCCN1CCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H27ClN6O3/c1-15-5-3-4-11-29(15)12-10-25-19(31)14-30-22(32)18-13-26-20(16-6-8-17(24)9-7-16)27-21(18)28(2)23(30)33/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,25,31)/t15-/m1/s1
InChIKeyYQVPMUOMEAWRNQ-OAHLLOKOSA-N
MW470.96 g/mol
LogP1.80
Rot. Bonds6

About 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide (PubChem CID 95087229) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
PubChem CID95087229
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
SMILESC[C@@H]1CCCCN1CCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H27ClN6O3/c1-15-5-3-4-11-29(15)12-10-25-19(31)14-30-22(32)18-13-26-20(16-6-8-17(24)9-7-16)27-21(18)28(2)23(30)33/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,25,31)/t15-/m1/s1
InChIKeyYQVPMUOMEAWRNQ-OAHLLOKOSA-N
XLogP1.80
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide?
The IUPAC name of 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) is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide is C[C@@H]1CCCCN1CCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide?
The InChIKey is YQVPMUOMEAWRNQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-15-5-3-4-11-29(15)12-10-25-19(31)14-30-22(32)18-13-26-20(16-6-8-17(24)9-7-16)27-21(18)28(2)23(30)33/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,25,31)/t15-/m1/s1.
What are the key properties of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide?
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide has a molecular weight of 470.96 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 95087229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).