2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine

C21H23N5O2 — CID 135802191

IUPAC2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
SMILESCCOc1ccc(N/C(N)=N/c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H23N5O2/c1-3-28-17-11-9-16(10-12-17)24-20(22)26-21-23-14(2)18(19(27)25-21)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyJTJMTDKFSQCAQC-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.13
Rot. Bonds6

About 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine

2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine (PubChem CID 135802191) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
PubChem CID135802191
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
SMILESCCOc1ccc(N/C(N)=N/c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H23N5O2/c1-3-28-17-11-9-16(10-12-17)24-20(22)26-21-23-14(2)18(19(27)25-21)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyJTJMTDKFSQCAQC-UHFFFAOYSA-N
XLogP3.13
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.13
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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Related Compounds

2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
CID 135643262
1-(4-ethoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135471732
1-(4-ethoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 137296745
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 21231969
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135504526
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
2-(4-oxo-3H-quinazolin-2-yl)-1-phenylguanidine
CID 135994268
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate
CID 135931789
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
2-(4-ethoxyanilino)-4-methyl-5-propyl-1H-pyrimidin-6-one
CID 135629152
2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine?
The IUPAC name of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine (CID 135802191) is 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine.
What is the SMILES notation for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine?
The canonical SMILES for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine is CCOc1ccc(N/C(N)=N/c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine?
The InChIKey is JTJMTDKFSQCAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-28-17-11-9-16(10-12-17)24-20(22)26-21-23-14(2)18(19(27)25-21)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H4,22,23,24,25,26,27).
What are the key properties of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine?
2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine has a molecular weight of 377.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine is sourced from PubChem (CID 135802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).