N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide

C17H28FN3O — CID 71107595

IUPACN-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide
SMILESCCCCCC(C)N(C(=O)CCC)c1ncc(F)c(CC)n1
InChIInChI=1S/C17H28FN3O/c1-5-8-9-11-13(4)21(16(22)10-6-2)17-19-12-14(18)15(7-3)20-17/h12-13H,5-11H2,1-4H3
InChIKeyYMHBMXWUSYWTDK-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.28
Rot. Bonds9

About N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide

N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide (PubChem CID 71107595) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide.

Molecular Properties

Compound NameN-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide
PubChem CID71107595
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC NameN-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide
SMILESCCCCCC(C)N(C(=O)CCC)c1ncc(F)c(CC)n1
InChIInChI=1S/C17H28FN3O/c1-5-8-9-11-13(4)21(16(22)10-6-2)17-19-12-14(18)15(7-3)20-17/h12-13H,5-11H2,1-4H3
InChIKeyYMHBMXWUSYWTDK-UHFFFAOYSA-N
XLogP4.28
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide?
The IUPAC name of N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide (CID 71107595) is N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide.
What is the SMILES notation for N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide?
The canonical SMILES for N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide is CCCCCC(C)N(C(=O)CCC)c1ncc(F)c(CC)n1.
What is the InChIKey of N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide?
The InChIKey is YMHBMXWUSYWTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-5-8-9-11-13(4)21(16(22)10-6-2)17-19-12-14(18)15(7-3)20-17/h12-13H,5-11H2,1-4H3.
What are the key properties of N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide?
N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide has a molecular weight of 309.43 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide is sourced from PubChem (CID 71107595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).