2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide

C20H19F3N6 — CID 162578271

IUPAC2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide
SMILESNCCc1cc(/N=C(\N)c2ccccc2N)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H19F3N6/c21-20(22,23)15-7-3-1-5-13(15)19-27-12(9-10-24)11-17(29-19)28-18(26)14-6-2-4-8-16(14)25/h1-8,11H,9-10,24-25H2,(H2,26,27,28,29)
InChIKeyHVPRXEDQYXHTCI-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.28
Rot. Bonds5

About 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide

2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide (PubChem CID 162578271) has the molecular formula C20H19F3N6 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide
PubChem CID162578271
Molecular FormulaC20H19F3N6
Molecular Weight400.41 g/mol
Exact Mass400.16
IUPAC Name2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide
SMILESNCCc1cc(/N=C(\N)c2ccccc2N)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H19F3N6/c21-20(22,23)15-7-3-1-5-13(15)19-27-12(9-10-24)11-17(29-19)28-18(26)14-6-2-4-8-16(14)25/h1-8,11H,9-10,24-25H2,(H2,26,27,28,29)
InChIKeyHVPRXEDQYXHTCI-UHFFFAOYSA-N
XLogP3.28
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide (CID 162578271) is 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide is NCCc1cc(/N=C(\N)c2ccccc2N)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide?
The InChIKey is HVPRXEDQYXHTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6/c21-20(22,23)15-7-3-1-5-13(15)19-27-12(9-10-24)11-17(29-19)28-18(26)14-6-2-4-8-16(14)25/h1-8,11H,9-10,24-25H2,(H2,26,27,28,29).
What are the key properties of 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide?
2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide has a molecular weight of 400.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 162578271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).