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

C22H20N6O3 — CID 53116305

IUPAC2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(-c2ncc3c(=O)n(CC(=O)NCc4cccnc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H20N6O3/c1-14-5-7-16(8-6-14)19-25-12-17-20(26-19)27(2)22(31)28(21(17)30)13-18(29)24-11-15-4-3-9-23-10-15/h3-10,12H,11,13H2,1-2H3,(H,24,29)
InChIKeyCSPDVIBLDYUVIU-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.18
Rot. Bonds5

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

2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 53116305) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID53116305
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(-c2ncc3c(=O)n(CC(=O)NCc4cccnc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H20N6O3/c1-14-5-7-16(8-6-14)19-25-12-17-20(26-19)27(2)22(31)28(21(17)30)13-18(29)24-11-15-4-3-9-23-10-15/h3-10,12H,11,13H2,1-2H3,(H,24,29)
InChIKeyCSPDVIBLDYUVIU-UHFFFAOYSA-N
XLogP1.18
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011136
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116283
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53116304
N-(4-ethoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116306
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
N-(furan-2-ylmethyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116135
N-(3-chloro-4-methoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116285
1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011113
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 53116238
2-(5-methoxy-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 26841382

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 53116305) is 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(-c2ncc3c(=O)n(CC(=O)NCc4cccnc4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is CSPDVIBLDYUVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-14-5-7-16(8-6-14)19-25-12-17-20(26-19)27(2)22(31)28(21(17)30)13-18(29)24-11-15-4-3-9-23-10-15/h3-10,12H,11,13H2,1-2H3,(H,24,29).
What are the key properties of 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 416.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 53116305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).