1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine

C14H16ClN5O2 — CID 135487961

IUPAC1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOCc1cc(=O)[nH]c(N=C(N)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)18-13(16)20-14-17-9(7-22-2)6-12(21)19-14/h3-6H,7H2,1-2H3,(H4,16,17,18,19,20,21)
InChIKeyIBTQESBGFHZRBM-UHFFFAOYSA-N
MW321.77 g/mol
LogP1.94
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine

1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine (PubChem CID 135487961) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
PubChem CID135487961
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOCc1cc(=O)[nH]c(N=C(N)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)18-13(16)20-14-17-9(7-22-2)6-12(21)19-14/h3-6H,7H2,1-2H3,(H4,16,17,18,19,20,21)
InChIKeyIBTQESBGFHZRBM-UHFFFAOYSA-N
XLogP1.94
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.94
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-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine (CID 135487961) is 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine is COCc1cc(=O)[nH]c(N=C(N)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The InChIKey is IBTQESBGFHZRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)18-13(16)20-14-17-9(7-22-2)6-12(21)19-14/h3-6H,7H2,1-2H3,(H4,16,17,18,19,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine has a molecular weight of 321.77 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135487961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).