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

C23H17F4N5O3S — CID 16814157

IUPAC2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H17F4N5O3S/c1-31-19-17(21(34)32(2)22(31)35)20(30-18(29-19)12-3-7-14(24)8-4-12)36-11-16(33)28-15-9-5-13(6-10-15)23(25,26)27/h3-10H,11H2,1-2H3,(H,28,33)
InChIKeyAAEFDCVRHUILTN-UHFFFAOYSA-N
MW519.48 g/mol
LogP3.58
Rot. Bonds5

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

2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 16814157) has the molecular formula C23H17F4N5O3S and a molecular weight of 519.48 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-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID16814157
Molecular FormulaC23H17F4N5O3S
Molecular Weight519.48 g/mol
Exact Mass519.10
IUPAC Name2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H17F4N5O3S/c1-31-19-17(21(34)32(2)22(31)35)20(30-18(29-19)12-3-7-14(24)8-4-12)36-11-16(33)28-15-9-5-13(6-10-15)23(25,26)27/h3-10H,11H2,1-2H3,(H,28,33)
InChIKeyAAEFDCVRHUILTN-UHFFFAOYSA-N
XLogP3.58
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.58
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-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 16814157) is 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AAEFDCVRHUILTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3S/c1-31-19-17(21(34)32(2)22(31)35)20(30-18(29-19)12-3-7-14(24)8-4-12)36-11-16(33)28-15-9-5-13(6-10-15)23(25,26)27/h3-10H,11H2,1-2H3,(H,28,33).
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-(trifluoromethyl)phenyl]acetamide?
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 519.48 g/mol, XLogP of 3.58, 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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16814157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).