1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C16H21F3N8 — CID 21279758

IUPAC1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCCc2nccc(N)n2)n1
InChIInChI=1S/C16H21F3N8/c17-16(18,19)10-24-15(21)27-14-7-9-23-13(26-14)5-3-1-2-4-12-22-8-6-11(20)25-12/h6-9H,1-5,10H2,(H2,20,22,25)(H3,21,23,24,26,27)
InChIKeyORICGGVLZPORII-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279758) has the molecular formula C16H21F3N8 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279758
Molecular FormulaC16H21F3N8
Molecular Weight382.39 g/mol
Exact Mass382.18
IUPAC Name1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCCc2nccc(N)n2)n1
InChIInChI=1S/C16H21F3N8/c17-16(18,19)10-24-15(21)27-14-7-9-23-13(26-14)5-3-1-2-4-12-22-8-6-11(20)25-12/h6-9H,1-5,10H2,(H2,20,22,25)(H3,21,23,24,26,27)
InChIKeyORICGGVLZPORII-UHFFFAOYSA-N
XLogP2.09
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279758) is 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(CCCCCc2nccc(N)n2)n1.
What is the InChIKey of 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is ORICGGVLZPORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N8/c17-16(18,19)10-24-15(21)27-14-7-9-23-13(26-14)5-3-1-2-4-12-22-8-6-11(20)25-12/h6-9H,1-5,10H2,(H2,20,22,25)(H3,21,23,24,26,27).
What are the key properties of 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 382.39 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).