1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide

C13H20F3N5O4S — CID 120778410

IUPAC1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C13H20F3N5O4S/c1-19-8-9(11(22)20(2)12(19)23)26(24,25)18-7-10(13(14,15)16)21-5-3-17-4-6-21/h8,10,17-18H,3-7H2,1-2H3
InChIKeyFPYBDJYEZXMPKV-UHFFFAOYSA-N
MW399.40 g/mol
LogP-1.80
Rot. Bonds5

About 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide

1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide (PubChem CID 120778410) has the molecular formula C13H20F3N5O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide
PubChem CID120778410
Molecular FormulaC13H20F3N5O4S
Molecular Weight399.40 g/mol
Exact Mass399.12
IUPAC Name1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C13H20F3N5O4S/c1-19-8-9(11(22)20(2)12(19)23)26(24,25)18-7-10(13(14,15)16)21-5-3-17-4-6-21/h8,10,17-18H,3-7H2,1-2H3
InChIKeyFPYBDJYEZXMPKV-UHFFFAOYSA-N
XLogP-1.80
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide (CID 120778410) is 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide is Cn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide?
The InChIKey is FPYBDJYEZXMPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O4S/c1-19-8-9(11(22)20(2)12(19)23)26(24,25)18-7-10(13(14,15)16)21-5-3-17-4-6-21/h8,10,17-18H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide?
1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide has a molecular weight of 399.40 g/mol, XLogP of -1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 120778410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).