2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine

C13H20ClN3O — CID 79669754

IUPAC2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine
SMILESCCN1CCOC(c2ncc(C(C)Cl)c(C)n2)C1
InChIInChI=1S/C13H20ClN3O/c1-4-17-5-6-18-12(8-17)13-15-7-11(9(2)14)10(3)16-13/h7,9,12H,4-6,8H2,1-3H3
InChIKeyPHFSDUGLWAKWBX-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.48
Rot. Bonds3

About 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine

2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine (PubChem CID 79669754) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine.

Molecular Properties

Compound Name2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine
PubChem CID79669754
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine
SMILESCCN1CCOC(c2ncc(C(C)Cl)c(C)n2)C1
InChIInChI=1S/C13H20ClN3O/c1-4-17-5-6-18-12(8-17)13-15-7-11(9(2)14)10(3)16-13/h7,9,12H,4-6,8H2,1-3H3
InChIKeyPHFSDUGLWAKWBX-UHFFFAOYSA-N
XLogP2.48
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.48
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

[2-(4-ethylmorpholin-2-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 79669278
5-(1-chloroethyl)-2-(1,4-dioxan-2-yl)-4-methylpyrimidine
CID 65352084
1-[4-methyl-2-(4-methylmorpholin-2-yl)pyrimidin-5-yl]ethanol
CID 79088547
2-(4,6-dichloropyrimidin-2-yl)-4-ethylmorpholine
CID 79666573
2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-4-ethylmorpholine
CID 79666831
(1S)-1-[4-methyl-2-(4-propan-2-ylmorpholin-2-yl)pyrimidin-5-yl]ethanamine
CID 103431910
2-[4-(chloromethyl)-6-methylpyrimidin-2-yl]-4-ethylmorpholine
CID 79669673
4-amino-2-(4-ethylmorpholin-2-yl)pyrimidine-5-carboxylic acid
CID 116640989
4-(difluoromethyl)-2-(4-ethylmorpholin-2-yl)pyrimidine-5-carboxylic acid
CID 79668892
N-[[2-(4-ethylmorpholin-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
CID 79669202
2-(4-ethylmorpholin-2-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 79669342
2-(4-ethylmorpholin-2-yl)-6-methylpyrimidin-4-amine
CID 79669506

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine?
The IUPAC name of 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine (CID 79669754) is 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine.
What is the SMILES notation for 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine?
The canonical SMILES for 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine is CCN1CCOC(c2ncc(C(C)Cl)c(C)n2)C1.
What is the InChIKey of 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine?
The InChIKey is PHFSDUGLWAKWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-17-5-6-18-12(8-17)13-15-7-11(9(2)14)10(3)16-13/h7,9,12H,4-6,8H2,1-3H3.
What are the key properties of 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine?
2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine has a molecular weight of 269.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-ethylmorpholine is sourced from PubChem (CID 79669754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).