2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine

C9H12N2O2 — CID 162420194

IUPAC2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine
SMILESCc1ccnc([C@H]2COCCO2)n1
InChIInChI=1S/C9H12N2O2/c1-7-2-3-10-9(11-7)8-6-12-4-5-13-8/h2-3,8H,4-6H2,1H3/t8-/m1/s1
InChIKeyIFQFMMBUGZCYFP-MRVPVSSYSA-N
MW180.21 g/mol
LogP0.87
Rot. Bonds1

About 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine

2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine (PubChem CID 162420194) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine
PubChem CID162420194
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine
SMILESCc1ccnc([C@H]2COCCO2)n1
InChIInChI=1S/C9H12N2O2/c1-7-2-3-10-9(11-7)8-6-12-4-5-13-8/h2-3,8H,4-6H2,1H3/t8-/m1/s1
InChIKeyIFQFMMBUGZCYFP-MRVPVSSYSA-N
XLogP0.87
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine?
The IUPAC name of 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine (CID 162420194) is 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine is Cc1ccnc([C@H]2COCCO2)n1.
What is the InChIKey of 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine?
The InChIKey is IFQFMMBUGZCYFP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7-2-3-10-9(11-7)8-6-12-4-5-13-8/h2-3,8H,4-6H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine?
2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine has a molecular weight of 180.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,4-dioxan-2-yl]-4-methylpyrimidine is sourced from PubChem (CID 162420194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).