2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine

C16H21N5 — CID 3013273

IUPAC2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine
SMILESCc1nc(N/C(N)=N/CCc2ccccc2)nc(C)c1C
InChIInChI=1S/C16H21N5/c1-11-12(2)19-16(20-13(11)3)21-15(17)18-10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyKSACXKVVNCNIRA-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.37
Rot. Bonds4

About 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine

2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine (PubChem CID 3013273) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine
PubChem CID3013273
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine
SMILESCc1nc(N/C(N)=N/CCc2ccccc2)nc(C)c1C
InChIInChI=1S/C16H21N5/c1-11-12(2)19-16(20-13(11)3)21-15(17)18-10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyKSACXKVVNCNIRA-UHFFFAOYSA-N
XLogP2.37
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine (CID 3013273) is 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine is Cc1nc(N/C(N)=N/CCc2ccccc2)nc(C)c1C.
What is the InChIKey of 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine?
The InChIKey is KSACXKVVNCNIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-11-12(2)19-16(20-13(11)3)21-15(17)18-10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine?
2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine has a molecular weight of 283.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1-(4,5,6-trimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 3013273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).