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

C20H16FN5O4S — CID 16814192

IUPACN-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc(F)c3)nc(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C20H16FN5O4S/c1-25-17-15(19(28)26(2)20(25)29)18(24-16(23-17)13-7-4-8-30-13)31-10-14(27)22-12-6-3-5-11(21)9-12/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyPNEAPYBFPHNOPE-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.16
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 16814192) has the molecular formula C20H16FN5O4S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID16814192
Molecular FormulaC20H16FN5O4S
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc(F)c3)nc(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C20H16FN5O4S/c1-25-17-15(19(28)26(2)20(25)29)18(24-16(23-17)13-7-4-8-30-13)31-10-14(27)22-12-6-3-5-11(21)9-12/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyPNEAPYBFPHNOPE-UHFFFAOYSA-N
XLogP2.16
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2-cyclohexylquinazolin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1465905
2-[2-(4-Fluoro-phenyl)-7-methyl-quinazolin-4-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 648874
2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2470591
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
N-(furan-2-ylmethyl)-2-((2-(2-methoxyphenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 18561734
2-((2-(Furan-2-yl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)propanoic acid
CID 16194581
7-(furan-2-yl)-1,3-dimethyl-5-((3-(trifluoromethyl)benzyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 3235765
2-({6,8-Dimethyl-5,7-dioxo-2-phenyl-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL}sulfanyl)-N-[(furan-2-YL)methyl]acetamide
CID 16030670
2-((6,8-dimethyl-5,7-dioxo-2-(o-tolyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 16030709
2-{[2-(2-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL]sulfanyl}-N-[(furan-2-YL)methyl]acetamide
CID 16030772
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 654174
2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310441

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 16814192) is N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3cccc(F)c3)nc(-c3ccco3)nc2n(C)c1=O.
What is the InChIKey of N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is PNEAPYBFPHNOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4S/c1-25-17-15(19(28)26(2)20(25)29)18(24-16(23-17)13-7-4-8-30-13)31-10-14(27)22-12-6-3-5-11(21)9-12/h3-9H,10H2,1-2H3,(H,22,27).
What are the key properties of N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 441.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 16814192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).