1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine

C13H14ClN5O2 — CID 136601444

IUPAC1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOCc1cc(=O)[nH]c(N=C(N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN5O2/c1-21-7-10-6-11(20)18-13(17-10)19-12(15)16-9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H4,15,16,17,18,19,20)
InChIKeyHPCDHCRYYJTMGL-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.63
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine (PubChem CID 136601444) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
PubChem CID136601444
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOCc1cc(=O)[nH]c(N=C(N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN5O2/c1-21-7-10-6-11(20)18-13(17-10)19-12(15)16-9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H4,15,16,17,18,19,20)
InChIKeyHPCDHCRYYJTMGL-UHFFFAOYSA-N
XLogP1.63
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.63
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-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine (CID 136601444) is 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine is COCc1cc(=O)[nH]c(N=C(N)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
The InChIKey is HPCDHCRYYJTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-21-7-10-6-11(20)18-13(17-10)19-12(15)16-9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H4,15,16,17,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine?
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine has a molecular weight of 307.74 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 136601444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).