N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C18H16F3N5O3S — CID 3236709

IUPACN-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H16F3N5O3S/c1-9-22-14-13(16(28)26(3)17(29)25(14)2)15(23-9)30-8-12(27)24-11-6-4-10(5-7-11)18(19,20)21/h4-7H,8H2,1-3H3,(H,24,27)
InChIKeyFAJNCXRRDYTCIY-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.09
Rot. Bonds4

About N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 3236709) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID3236709
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC NameN-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H16F3N5O3S/c1-9-22-14-13(16(28)26(3)17(29)25(14)2)15(23-9)30-8-12(27)24-11-6-4-10(5-7-11)18(19,20)21/h4-7H,8H2,1-3H3,(H,24,27)
InChIKeyFAJNCXRRDYTCIY-UHFFFAOYSA-N
XLogP2.09
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 3236709) is N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is FAJNCXRRDYTCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-9-22-14-13(16(28)26(3)17(29)25(14)2)15(23-9)30-8-12(27)24-11-6-4-10(5-7-11)18(19,20)21/h4-7H,8H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 439.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 3236709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).