4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide

C23H19FN6O4S — CID 40864617

IUPAC4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C23H19FN6O4S/c1-29-20-17(22(33)30(2)23(29)34)21(28-19(27-20)14-5-3-4-6-15(14)24)35-11-16(31)26-13-9-7-12(8-10-13)18(25)32/h3-10H,11H2,1-2H3,(H2,25,32)(H,26,31)
InChIKeyHFGVIRAUMGETNI-UHFFFAOYSA-N
MW494.51 g/mol
LogP1.66
Rot. Bonds6

About 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide

4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide (PubChem CID 40864617) has the molecular formula C23H19FN6O4S and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide
PubChem CID40864617
Molecular FormulaC23H19FN6O4S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC Name4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C23H19FN6O4S/c1-29-20-17(22(33)30(2)23(29)34)21(28-19(27-20)14-5-3-4-6-15(14)24)35-11-16(31)26-13-9-7-12(8-10-13)18(25)32/h3-10H,11H2,1-2H3,(H2,25,32)(H,26,31)
InChIKeyHFGVIRAUMGETNI-UHFFFAOYSA-N
XLogP1.66
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide (CID 40864617) is 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide is Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3F)nc2n(C)c1=O.
What is the InChIKey of 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is HFGVIRAUMGETNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4S/c1-29-20-17(22(33)30(2)23(29)34)21(28-19(27-20)14-5-3-4-6-15(14)24)35-11-16(31)26-13-9-7-12(8-10-13)18(25)32/h3-10H,11H2,1-2H3,(H2,25,32)(H,26,31).
What are the key properties of 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide?
4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 494.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 40864617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).