2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine

C13H14FN5O — CID 135497560

IUPAC2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
SMILESCc1nc(N=C(N)Nc2ccc(F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C13H14FN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyDAXDSPPSGQIVDD-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.58
Rot. Bonds2

About 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine

2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine (PubChem CID 135497560) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
PubChem CID135497560
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
SMILESCc1nc(N=C(N)Nc2ccc(F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C13H14FN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyDAXDSPPSGQIVDD-UHFFFAOYSA-N
XLogP1.58
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.58
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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine?
The IUPAC name of 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine (CID 135497560) is 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine.
What is the SMILES notation for 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine?
The canonical SMILES for 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine is Cc1nc(N=C(N)Nc2ccc(F)cc2)[nH]c(=O)c1C.
What is the InChIKey of 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine?
The InChIKey is DAXDSPPSGQIVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20).
What are the key properties of 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine?
2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine has a molecular weight of 275.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine is sourced from PubChem (CID 135497560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).