N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide

C12H17F3N6OS — CID 57202554

IUPACN-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide
SMILESCCCC(NC=O)Sc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N6OS/c1-2-3-9(19-7-22)23-11-17-5-4-8(21-11)20-10(16)18-6-12(13,14)15/h4-5,7,9H,2-3,6H2,1H3,(H,19,22)(H3,16,17,18,20,21)
InChIKeyNNQYEUVHEAGXKI-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.73
Rot. Bonds8

About N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide

N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide (PubChem CID 57202554) has the molecular formula C12H17F3N6OS and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide.

Molecular Properties

Compound NameN-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide
PubChem CID57202554
Molecular FormulaC12H17F3N6OS
Molecular Weight350.37 g/mol
Exact Mass350.11
IUPAC NameN-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide
SMILESCCCC(NC=O)Sc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N6OS/c1-2-3-9(19-7-22)23-11-17-5-4-8(21-11)20-10(16)18-6-12(13,14)15/h4-5,7,9H,2-3,6H2,1H3,(H,19,22)(H3,16,17,18,20,21)
InChIKeyNNQYEUVHEAGXKI-UHFFFAOYSA-N
XLogP1.73
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide?
The IUPAC name of N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide (CID 57202554) is N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide.
What is the SMILES notation for N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide?
The canonical SMILES for N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide is CCCC(NC=O)Sc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide?
The InChIKey is NNQYEUVHEAGXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6OS/c1-2-3-9(19-7-22)23-11-17-5-4-8(21-11)20-10(16)18-6-12(13,14)15/h4-5,7,9H,2-3,6H2,1H3,(H,19,22)(H3,16,17,18,20,21).
What are the key properties of N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide?
N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide has a molecular weight of 350.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]formamide is sourced from PubChem (CID 57202554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).