4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine

C13H13ClN2 — CID 129496758

IUPAC4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine
SMILESCC[C@@H](c1ccccc1)c1cc(Cl)ncn1
InChIInChI=1S/C13H13ClN2/c1-2-11(10-6-4-3-5-7-10)12-8-13(14)16-9-15-12/h3-9,11H,2H2,1H3/t11-/m0/s1
InChIKeyAXIDSXPUQRLNLD-NSHDSACASA-N
MW232.71 g/mol
LogP3.67
Rot. Bonds3

About 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine

4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine (PubChem CID 129496758) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine
PubChem CID129496758
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine
SMILESCC[C@@H](c1ccccc1)c1cc(Cl)ncn1
InChIInChI=1S/C13H13ClN2/c1-2-11(10-6-4-3-5-7-10)12-8-13(14)16-9-15-12/h3-9,11H,2H2,1H3/t11-/m0/s1
InChIKeyAXIDSXPUQRLNLD-NSHDSACASA-N
XLogP3.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine?
The IUPAC name of 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine (CID 129496758) is 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine?
The canonical SMILES for 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine is CC[C@@H](c1ccccc1)c1cc(Cl)ncn1.
What is the InChIKey of 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine?
The InChIKey is AXIDSXPUQRLNLD-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClN2/c1-2-11(10-6-4-3-5-7-10)12-8-13(14)16-9-15-12/h3-9,11H,2H2,1H3/t11-/m0/s1.
What are the key properties of 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine?
4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine has a molecular weight of 232.71 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine is sourced from PubChem (CID 129496758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).