1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine

C20H21FN6 — CID 44532428

IUPAC1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
SMILESCc1cc(NCCc2ccccc2)nc(/N=C(\N)Nc2cccc(F)c2)n1
InChIInChI=1S/C20H21FN6/c1-14-12-18(23-11-10-15-6-3-2-4-7-15)26-20(24-14)27-19(22)25-17-9-5-8-16(21)13-17/h2-9,12-13H,10-11H2,1H3,(H4,22,23,24,25,26,27)
InChIKeyKXDGMBRQRFJICV-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.64
Rot. Bonds6

About 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine

1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine (PubChem CID 44532428) has the molecular formula C20H21FN6 and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
PubChem CID44532428
Molecular FormulaC20H21FN6
Molecular Weight364.43 g/mol
Exact Mass364.18
IUPAC Name1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
SMILESCc1cc(NCCc2ccccc2)nc(/N=C(\N)Nc2cccc(F)c2)n1
InChIInChI=1S/C20H21FN6/c1-14-12-18(23-11-10-15-6-3-2-4-7-15)26-20(24-14)27-19(22)25-17-9-5-8-16(21)13-17/h2-9,12-13H,10-11H2,1H3,(H4,22,23,24,25,26,27)
InChIKeyKXDGMBRQRFJICV-UHFFFAOYSA-N
XLogP3.64
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.64
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-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine (CID 44532428) is 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine is Cc1cc(NCCc2ccccc2)nc(/N=C(\N)Nc2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine?
The InChIKey is KXDGMBRQRFJICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6/c1-14-12-18(23-11-10-15-6-3-2-4-7-15)26-20(24-14)27-19(22)25-17-9-5-8-16(21)13-17/h2-9,12-13H,10-11H2,1H3,(H4,22,23,24,25,26,27).
What are the key properties of 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine?
1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine has a molecular weight of 364.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine is sourced from PubChem (CID 44532428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).