2-chloro-N-octylpteridin-4-amine

C14H20ClN5 — CID 82459563

IUPAC2-chloro-N-octylpteridin-4-amine
SMILESCCCCCCCCNc1nc(Cl)nc2nccnc12
InChIInChI=1S/C14H20ClN5/c1-2-3-4-5-6-7-8-17-12-11-13(18-10-9-16-11)20-14(15)19-12/h9-10H,2-8H2,1H3,(H,17,18,19,20)
InChIKeyNRRPLJJQSOODHB-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.85
Rot. Bonds8

About 2-chloro-N-octylpteridin-4-amine

2-chloro-N-octylpteridin-4-amine (PubChem CID 82459563) has the molecular formula C14H20ClN5 and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-chloro-N-octylpteridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-octylpteridin-4-amine
PubChem CID82459563
Molecular FormulaC14H20ClN5
Molecular Weight293.80 g/mol
Exact Mass293.14
IUPAC Name2-chloro-N-octylpteridin-4-amine
SMILESCCCCCCCCNc1nc(Cl)nc2nccnc12
InChIInChI=1S/C14H20ClN5/c1-2-3-4-5-6-7-8-17-12-11-13(18-10-9-16-11)20-14(15)19-12/h9-10H,2-8H2,1H3,(H,17,18,19,20)
InChIKeyNRRPLJJQSOODHB-UHFFFAOYSA-N
XLogP3.85
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-octylpteridin-4-amine?
The IUPAC name of 2-chloro-N-octylpteridin-4-amine (CID 82459563) is 2-chloro-N-octylpteridin-4-amine.
What is the SMILES notation for 2-chloro-N-octylpteridin-4-amine?
The canonical SMILES for 2-chloro-N-octylpteridin-4-amine is CCCCCCCCNc1nc(Cl)nc2nccnc12.
What is the InChIKey of 2-chloro-N-octylpteridin-4-amine?
The InChIKey is NRRPLJJQSOODHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5/c1-2-3-4-5-6-7-8-17-12-11-13(18-10-9-16-11)20-14(15)19-12/h9-10H,2-8H2,1H3,(H,17,18,19,20).
What are the key properties of 2-chloro-N-octylpteridin-4-amine?
2-chloro-N-octylpteridin-4-amine has a molecular weight of 293.80 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-octylpteridin-4-amine is sourced from PubChem (CID 82459563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).