N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine

C9H13ClFN3 — CID 79081539

IUPACN-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine
SMILESCCC(C)N(C)c1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3/c1-4-6(2)14(3)8-7(11)5-12-9(10)13-8/h5-6H,4H2,1-3H3
InChIKeyGLTFNTHXPYCQFP-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.50
Rot. Bonds3

About N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine

N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 79081539) has the molecular formula C9H13ClFN3 and a molecular weight of 217.68 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID79081539
Molecular FormulaC9H13ClFN3
Molecular Weight217.68 g/mol
Exact Mass217.08
IUPAC NameN-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine
SMILESCCC(C)N(C)c1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3/c1-4-6(2)14(3)8-7(11)5-12-9(10)13-8/h5-6H,4H2,1-3H3
InChIKeyGLTFNTHXPYCQFP-UHFFFAOYSA-N
XLogP2.50
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine (CID 79081539) is N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine is CCC(C)N(C)c1nc(Cl)ncc1F.
What is the InChIKey of N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is GLTFNTHXPYCQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3/c1-4-6(2)14(3)8-7(11)5-12-9(10)13-8/h5-6H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine?
N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 217.68 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 79081539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).