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

C20H21N5O2 — CID 135516108

IUPAC2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H21N5O2/c1-13-17(12-14-6-4-3-5-7-14)18(26)24-20(22-13)25-19(21)23-15-8-10-16(27-2)11-9-15/h3-11H,12H2,1-2H3,(H4,21,22,23,24,25,26)
InChIKeyNVSPINNNIPPFFR-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.74
Rot. Bonds5

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

2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine (PubChem CID 135516108) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine
PubChem CID135516108
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H21N5O2/c1-13-17(12-14-6-4-3-5-7-14)18(26)24-20(22-13)25-19(21)23-15-8-10-16(27-2)11-9-15/h3-11H,12H2,1-2H3,(H4,21,22,23,24,25,26)
InChIKeyNVSPINNNIPPFFR-UHFFFAOYSA-N
XLogP2.74
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.74
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 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine (CID 135516108) is 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine is COc1ccc(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-methoxyphenyl)guanidine?
The InChIKey is NVSPINNNIPPFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-17(12-14-6-4-3-5-7-14)18(26)24-20(22-13)25-19(21)23-15-8-10-16(27-2)11-9-15/h3-11H,12H2,1-2H3,(H4,21,22,23,24,25,26).
What are the key properties of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine?
2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine has a molecular weight of 363.42 g/mol, XLogP of 2.74, 5 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-methoxyphenyl)guanidine is sourced from PubChem (CID 135516108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).