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

C23H20ClN5O3 — CID 53116249

IUPAC2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1N(C)C(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H20ClN5O3/c1-14-6-4-5-7-18(14)27(2)19(30)13-29-22(31)17-12-25-20(15-8-10-16(24)11-9-15)26-21(17)28(3)23(29)32/h4-12H,13H2,1-3H3
InChIKeyWKQYJOGMMBQIDX-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.78
Rot. Bonds4

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

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide (PubChem CID 53116249) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide
PubChem CID53116249
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1N(C)C(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H20ClN5O3/c1-14-6-4-5-7-18(14)27(2)19(30)13-29-22(31)17-12-25-20(15-8-10-16(24)11-9-15)26-21(17)28(3)23(29)32/h4-12H,13H2,1-3H3
InChIKeyWKQYJOGMMBQIDX-UHFFFAOYSA-N
XLogP2.78
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide (CID 53116249) is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide is Cc1ccccc1N(C)C(=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-methyl-N-(2-methylphenyl)acetamide?
The InChIKey is WKQYJOGMMBQIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-14-6-4-5-7-18(14)27(2)19(30)13-29-22(31)17-12-25-20(15-8-10-16(24)11-9-15)26-21(17)28(3)23(29)32/h4-12H,13H2,1-3H3.
What are the key properties of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide?
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide has a molecular weight of 449.90 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 53116249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).