5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine

C17H29ClFN3 — CID 23049205

IUPAC5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine
SMILESCCc1ncnc(NC(CC)CCCCCC(F)CC)c1Cl
InChIInChI=1S/C17H29ClFN3/c1-4-13(19)10-8-7-9-11-14(5-2)22-17-16(18)15(6-3)20-12-21-17/h12-14H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyYIKZCWXKTXBPMY-UHFFFAOYSA-N
MW329.89 g/mol
LogP5.58
Rot. Bonds11

About 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine

5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine (PubChem CID 23049205) has the molecular formula C17H29ClFN3 and a molecular weight of 329.89 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine
PubChem CID23049205
Molecular FormulaC17H29ClFN3
Molecular Weight329.89 g/mol
Exact Mass329.20
IUPAC Name5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine
SMILESCCc1ncnc(NC(CC)CCCCCC(F)CC)c1Cl
InChIInChI=1S/C17H29ClFN3/c1-4-13(19)10-8-7-9-11-14(5-2)22-17-16(18)15(6-3)20-12-21-17/h12-14H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyYIKZCWXKTXBPMY-UHFFFAOYSA-N
XLogP5.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.89
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine (CID 23049205) is 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine is CCc1ncnc(NC(CC)CCCCCC(F)CC)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine?
The InChIKey is YIKZCWXKTXBPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClFN3/c1-4-13(19)10-8-7-9-11-14(5-2)22-17-16(18)15(6-3)20-12-21-17/h12-14H,4-11H2,1-3H3,(H,20,21,22).
What are the key properties of 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine?
5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine has a molecular weight of 329.89 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-(9-fluoroundecan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 23049205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).