2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine

C15H14F3N5O — CID 135500932

IUPAC2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O/c16-15(17,18)9-5-1-2-6-11(9)20-13(19)23-14-21-10-7-3-4-8(10)12(24)22-14/h1-2,5-6H,3-4,7H2,(H4,19,20,21,22,23,24)
InChIKeyXFKHVPWQAXWFGS-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.34
Rot. Bonds2

About 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine

2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 135500932) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID135500932
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O/c16-15(17,18)9-5-1-2-6-11(9)20-13(19)23-14-21-10-7-3-4-8(10)12(24)22-14/h1-2,5-6H,3-4,7H2,(H4,19,20,21,22,23,24)
InChIKeyXFKHVPWQAXWFGS-UHFFFAOYSA-N
XLogP2.34
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine (CID 135500932) is 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is XFKHVPWQAXWFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c16-15(17,18)9-5-1-2-6-11(9)20-13(19)23-14-21-10-7-3-4-8(10)12(24)22-14/h1-2,5-6H,3-4,7H2,(H4,19,20,21,22,23,24).
What are the key properties of 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 337.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 135500932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).