4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine

C9H12ClFN2O — CID 171626185

IUPAC4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine
SMILESCOCCC(Cl)c1nc(C)ncc1F
InChIInChI=1S/C9H12ClFN2O/c1-6-12-5-8(11)9(13-6)7(10)3-4-14-2/h5,7H,3-4H2,1-2H3
InChIKeyCZABCKNIASZMJY-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.24
Rot. Bonds4

About 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine

4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine (PubChem CID 171626185) has the molecular formula C9H12ClFN2O and a molecular weight of 218.66 g/mol. Its IUPAC name is 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine.

Molecular Properties

Compound Name4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine
PubChem CID171626185
Molecular FormulaC9H12ClFN2O
Molecular Weight218.66 g/mol
Exact Mass218.06
IUPAC Name4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine
SMILESCOCCC(Cl)c1nc(C)ncc1F
InChIInChI=1S/C9H12ClFN2O/c1-6-12-5-8(11)9(13-6)7(10)3-4-14-2/h5,7H,3-4H2,1-2H3
InChIKeyCZABCKNIASZMJY-UHFFFAOYSA-N
XLogP2.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine?
The IUPAC name of 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine (CID 171626185) is 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine.
What is the SMILES notation for 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine?
The canonical SMILES for 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine is COCCC(Cl)c1nc(C)ncc1F.
What is the InChIKey of 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine?
The InChIKey is CZABCKNIASZMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O/c1-6-12-5-8(11)9(13-6)7(10)3-4-14-2/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine?
4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine has a molecular weight of 218.66 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3-methoxypropyl)-5-fluoro-2-methylpyrimidine is sourced from PubChem (CID 171626185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).