4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde

C12H16ClN3O3 — CID 114777268

IUPAC4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde
SMILESCC1(C)CN(c2ncnc(Cl)c2C=O)CC(CO)O1
InChIInChI=1S/C12H16ClN3O3/c1-12(2)6-16(3-8(4-17)19-12)11-9(5-18)10(13)14-7-15-11/h5,7-8,17H,3-4,6H2,1-2H3
InChIKeyLAFIJKISSPEUMY-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.92
Rot. Bonds3

About 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde

4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde (PubChem CID 114777268) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde
PubChem CID114777268
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde
SMILESCC1(C)CN(c2ncnc(Cl)c2C=O)CC(CO)O1
InChIInChI=1S/C12H16ClN3O3/c1-12(2)6-16(3-8(4-17)19-12)11-9(5-18)10(13)14-7-15-11/h5,7-8,17H,3-4,6H2,1-2H3
InChIKeyLAFIJKISSPEUMY-UHFFFAOYSA-N
XLogP0.92
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-chloro-5-nitropyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777961
[4-(6-amino-5-propan-2-ylpyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114782706
6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyridine-3-carbaldehyde
CID 114777262
[4-(4-chlorophthalazin-1-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777898
4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde
CID 130995551
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-5-methylbenzaldehyde
CID 114054264
4-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde
CID 104959220
[4-(5-ethyl-6-hydrazinylpyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114782771
[4-(3-amino-6-chloro-2-pyridinyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114776247
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-methylbenzaldehyde
CID 114777267
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779306
[6,6-dimethyl-4-(3-methylsulfonyl-2-pyridinyl)morpholin-2-yl]methanol
CID 114779341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde (CID 114777268) is 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde is CC1(C)CN(c2ncnc(Cl)c2C=O)CC(CO)O1.
What is the InChIKey of 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde?
The InChIKey is LAFIJKISSPEUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-12(2)6-16(3-8(4-17)19-12)11-9(5-18)10(13)14-7-15-11/h5,7-8,17H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde?
4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde has a molecular weight of 285.73 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114777268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).