1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde

C12H17N3O3 — CID 113293060

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde
SMILESCOc1cc(OC)nc(N2CCCC(C=O)C2)n1
InChIInChI=1S/C12H17N3O3/c1-17-10-6-11(18-2)14-12(13-10)15-5-3-4-9(7-15)8-16/h6,8-9H,3-5,7H2,1-2H3
InChIKeyYZMYBOUOVRECSB-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.91
Rot. Bonds4

About 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde

1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde (PubChem CID 113293060) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde
PubChem CID113293060
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde
SMILESCOc1cc(OC)nc(N2CCCC(C=O)C2)n1
InChIInChI=1S/C12H17N3O3/c1-17-10-6-11(18-2)14-12(13-10)15-5-3-4-9(7-15)8-16/h6,8-9H,3-5,7H2,1-2H3
InChIKeyYZMYBOUOVRECSB-UHFFFAOYSA-N
XLogP0.91
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dimethoxy-2-piperidin-1-ylpyrimidine
CID 90342172
1-(4,6-Dimethoxypyrimidin-2-yl)piperidine-2,6-dione
CID 90342721
2-(4,6-Dimethoxy-2-pyrimidinyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 70751856
[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95563465
(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane
CID 164640513
4,6-Dimethoxy-2-[(4-methylpiperidin-1-yl)methyl]pyrimidine
CID 4610746
4,6-Dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 155974214
2-[3-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
CID 163357877
2-[3-(4,4-Difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-4,6-dimethoxypyrimidine
CID 168055518
4,6-Dimethoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 168055753
2-[4-(Difluoromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
CID 168056820
1-(4,4-Difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethan-1-one
CID 171994247

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde (CID 113293060) is 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde is COc1cc(OC)nc(N2CCCC(C=O)C2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde?
The InChIKey is YZMYBOUOVRECSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-10-6-11(18-2)14-12(13-10)15-5-3-4-9(7-15)8-16/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde?
1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde has a molecular weight of 251.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-3-carbaldehyde is sourced from PubChem (CID 113293060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).