5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine

C11H15ClN2O2 — CID 65352084

IUPAC5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine
SMILESCc1nc(C2COCCO2)ncc1C(C)Cl
InChIInChI=1S/C11H15ClN2O2/c1-7(12)9-5-13-11(14-8(9)2)10-6-15-3-4-16-10/h5,7,10H,3-4,6H2,1-2H3
InChIKeyQAKFTZSAQDEEKL-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.17
Rot. Bonds2

About 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine

5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine (PubChem CID 65352084) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine
PubChem CID65352084
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine
SMILESCc1nc(C2COCCO2)ncc1C(C)Cl
InChIInChI=1S/C11H15ClN2O2/c1-7(12)9-5-13-11(14-8(9)2)10-6-15-3-4-16-10/h5,7,10H,3-4,6H2,1-2H3
InChIKeyQAKFTZSAQDEEKL-UHFFFAOYSA-N
XLogP2.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-4-methyl-2-(2-methylcyclopropyl)pyrimidine
CID 65419793
2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine
CID 79669754
2-(1,4-dioxan-2-yl)-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 65351633
3-(1,4-dioxan-2-yl)-2,5-dimethylpyrazine
CID 156770959
3-[2-(1,4-dioxan-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylpropan-1-amine
CID 65351698
4-chloro-2-(1,4-dioxan-2-yl)pyrimidine
CID 65350726
(1S)-1-[4-methyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]ethanol
CID 103431480
5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine
CID 65406034
1-[4-methyl-2-(4-methylmorpholin-2-yl)pyrimidin-5-yl]ethanol
CID 79088547
(1S)-1-[4-methyl-2-(4-propan-2-ylmorpholin-2-yl)pyrimidin-5-yl]ethanamine
CID 103431910
5-bromo-4-chloro-2-(1,4-dioxan-2-yl)-6-propan-2-ylpyrimidine
CID 66292604
4-chloro-2-(1,4-dioxan-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 65353789

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine?
The IUPAC name of 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine (CID 65352084) is 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine is Cc1nc(C2COCCO2)ncc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine?
The InChIKey is QAKFTZSAQDEEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7(12)9-5-13-11(14-8(9)2)10-6-15-3-4-16-10/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine?
5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine has a molecular weight of 242.71 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine is sourced from PubChem (CID 65352084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).