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

C23H20FN5O3S — CID 4199099

IUPAC2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN5O3S/c1-13-4-10-16(11-5-13)25-17(30)12-33-21-18-20(28(2)23(32)29(3)22(18)31)26-19(27-21)14-6-8-15(24)9-7-14/h4-11H,12H2,1-3H3,(H,25,30)
InChIKeyZJRGZOKYGUGFSH-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.87
Rot. Bonds5

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

2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 4199099) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID4199099
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN5O3S/c1-13-4-10-16(11-5-13)25-17(30)12-33-21-18-20(28(2)23(32)29(3)22(18)31)26-19(27-21)14-6-8-15(24)9-7-14/h4-11H,12H2,1-3H3,(H,25,30)
InChIKeyZJRGZOKYGUGFSH-UHFFFAOYSA-N
XLogP2.87
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 4199099) is 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is ZJRGZOKYGUGFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-13-4-10-16(11-5-13)25-17(30)12-33-21-18-20(28(2)23(32)29(3)22(18)31)26-19(27-21)14-6-8-15(24)9-7-14/h4-11H,12H2,1-3H3,(H,25,30).
What are the key properties of 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 465.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4199099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).