4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide

C9H11ClFN3O — CID 166756914

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
SMILESCC(CC(N)=O)Cc1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3O/c1-5(3-8(12)15)2-7-6(11)4-13-9(10)14-7/h4-5H,2-3H2,1H3,(H2,12,15)
InChIKeyABULBVURYBXXRD-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.32
Rot. Bonds4

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide

4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide (PubChem CID 166756914) has the molecular formula C9H11ClFN3O and a molecular weight of 231.66 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
PubChem CID166756914
Molecular FormulaC9H11ClFN3O
Molecular Weight231.66 g/mol
Exact Mass231.06
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
SMILESCC(CC(N)=O)Cc1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3O/c1-5(3-8(12)15)2-7-6(11)4-13-9(10)14-7/h4-5H,2-3H2,1H3,(H2,12,15)
InChIKeyABULBVURYBXXRD-UHFFFAOYSA-N
XLogP1.32
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide (CID 166756914) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide is CC(CC(N)=O)Cc1nc(Cl)ncc1F.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide?
The InChIKey is ABULBVURYBXXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O/c1-5(3-8(12)15)2-7-6(11)4-13-9(10)14-7/h4-5H,2-3H2,1H3,(H2,12,15).
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide?
4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide has a molecular weight of 231.66 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide is sourced from PubChem (CID 166756914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).