1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

C13H14ClN5O2 — CID 135401683

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCOc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H14ClN5O2/c1-7-5-11(20)18-13(16-7)19-12(15)17-9-6-8(14)3-4-10(9)21-2/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyGXPUESPSSBCHTE-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.80
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (PubChem CID 135401683) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
PubChem CID135401683
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCOc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H14ClN5O2/c1-7-5-11(20)18-13(16-7)19-12(15)17-9-6-8(14)3-4-10(9)21-2/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyGXPUESPSSBCHTE-UHFFFAOYSA-N
XLogP1.80
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (CID 135401683) is 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is COc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The InChIKey is GXPUESPSSBCHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-7-5-11(20)18-13(16-7)19-12(15)17-9-6-8(14)3-4-10(9)21-2/h3-6H,1-2H3,(H4,15,16,17,18,19,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine has a molecular weight of 307.74 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).