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

C22H18FN5O3 — CID 53116283

IUPACN-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2ncc3c(=O)n(CC(=O)Nc4ccc(F)cc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H18FN5O3/c1-13-3-5-14(6-4-13)19-24-11-17-20(26-19)27(2)22(31)28(21(17)30)12-18(29)25-16-9-7-15(23)8-10-16/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyNKESBLFWFMLTHZ-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.24
Rot. Bonds4

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

N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (PubChem CID 53116283) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
PubChem CID53116283
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC NameN-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2ncc3c(=O)n(CC(=O)Nc4ccc(F)cc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H18FN5O3/c1-13-3-5-14(6-4-13)19-24-11-17-20(26-19)27(2)22(31)28(21(17)30)12-18(29)25-16-9-7-15(23)8-10-16/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyNKESBLFWFMLTHZ-UHFFFAOYSA-N
XLogP2.24
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116306
N-(3-chloro-4-methoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116285
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53116305
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53116304
2-(9-methyl-8-oxo-2-phenylpurin-7-yl)-N-phenylacetamide
CID 15462531
ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238783
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116353
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
N-(4-fluorophenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502404

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (CID 53116283) is N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2ncc3c(=O)n(CC(=O)Nc4ccc(F)cc4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The InChIKey is NKESBLFWFMLTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-13-3-5-14(6-4-13)19-24-11-17-20(26-19)27(2)22(31)28(21(17)30)12-18(29)25-16-9-7-15(23)8-10-16/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide has a molecular weight of 419.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 53116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).