N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H17F2N5O3S — CID 4682265

IUPACN-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-7-9-13(23)10-8-12)33-11-16(30)25-15-6-4-3-5-14(15)24/h3-10H,11H2,1-2H3,(H,25,30)
InChIKeyBMWOUETZPLTZIT-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.70
Rot. Bonds5

About N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 4682265) has the molecular formula C22H17F2N5O3S and a molecular weight of 469.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID4682265
Molecular FormulaC22H17F2N5O3S
Molecular Weight469.47 g/mol
Exact Mass469.10
IUPAC NameN-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-7-9-13(23)10-8-12)33-11-16(30)25-15-6-4-3-5-14(15)24/h3-10H,11H2,1-2H3,(H,25,30)
InChIKeyBMWOUETZPLTZIT-UHFFFAOYSA-N
XLogP2.70
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16814142
N-(2-fluorophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3367147
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3421610
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 15995888
N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22581331
5-butylsulfanyl-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110431
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 4682265) is N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is BMWOUETZPLTZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-7-9-13(23)10-8-12)33-11-16(30)25-15-6-4-3-5-14(15)24/h3-10H,11H2,1-2H3,(H,25,30).
What are the key properties of N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 469.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 4682265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).