1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine

C13H13Cl2N5O2 — CID 136510615

IUPAC1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOCc1cc(=O)[nH]c(N=C(N)Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C13H13Cl2N5O2/c1-22-6-10-5-11(21)19-13(18-10)20-12(16)17-9-3-7(14)2-8(15)4-9/h2-5H,6H2,1H3,(H4,16,17,18,19,20,21)
InChIKeyAZXZQBIMOGMFMD-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.28
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine

1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine (PubChem CID 136510615) has the molecular formula C13H13Cl2N5O2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
PubChem CID136510615
Molecular FormulaC13H13Cl2N5O2
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOCc1cc(=O)[nH]c(N=C(N)Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C13H13Cl2N5O2/c1-22-6-10-5-11(21)19-13(18-10)20-12(16)17-9-3-7(14)2-8(15)4-9/h2-5H,6H2,1H3,(H4,16,17,18,19,20,21)
InChIKeyAZXZQBIMOGMFMD-UHFFFAOYSA-N
XLogP2.28
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.28
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-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine (CID 136510615) is 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine is COCc1cc(=O)[nH]c(N=C(N)Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The InChIKey is AZXZQBIMOGMFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O2/c1-22-6-10-5-11(21)19-13(18-10)20-12(16)17-9-3-7(14)2-8(15)4-9/h2-5H,6H2,1H3,(H4,16,17,18,19,20,21).
What are the key properties of 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine has a molecular weight of 342.19 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 136510615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).