1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C16H20F3N7 — CID 70474860

IUPAC1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cnc(CCCCc2nccc(N/C(N)=N/CC(F)(F)F)n2)nc1
InChIInChI=1S/C16H20F3N7/c1-11-8-22-12(23-9-11)4-2-3-5-13-21-7-6-14(25-13)26-15(20)24-10-16(17,18)19/h6-9H,2-5,10H2,1H3,(H3,20,21,24,25,26)
InChIKeyHTTQUICSRGBVPO-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.43
Rot. Bonds7

About 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70474860) has the molecular formula C16H20F3N7 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70474860
Molecular FormulaC16H20F3N7
Molecular Weight367.38 g/mol
Exact Mass367.17
IUPAC Name1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cnc(CCCCc2nccc(N/C(N)=N/CC(F)(F)F)n2)nc1
InChIInChI=1S/C16H20F3N7/c1-11-8-22-12(23-9-11)4-2-3-5-13-21-7-6-14(25-13)26-15(20)24-10-16(17,18)19/h6-9H,2-5,10H2,1H3,(H3,20,21,24,25,26)
InChIKeyHTTQUICSRGBVPO-UHFFFAOYSA-N
XLogP2.43
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70474860) is 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1cnc(CCCCc2nccc(N/C(N)=N/CC(F)(F)F)n2)nc1.
What is the InChIKey of 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is HTTQUICSRGBVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7/c1-11-8-22-12(23-9-11)4-2-3-5-13-21-7-6-14(25-13)26-15(20)24-10-16(17,18)19/h6-9H,2-5,10H2,1H3,(H3,20,21,24,25,26).
What are the key properties of 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 367.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70474860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).