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

C12H17N3O3 — CID 115355577

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde
SMILESCOc1cc(OC)nc(N2CCC(C=O)CC2)n1
InChIInChI=1S/C12H17N3O3/c1-17-10-7-11(18-2)14-12(13-10)15-5-3-9(8-16)4-6-15/h7-9H,3-6H2,1-2H3
InChIKeyRPAVJIAZZDHYEV-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.91
Rot. Bonds4

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

1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde (PubChem CID 115355577) 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-4-carbaldehyde.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde
PubChem CID115355577
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde
SMILESCOc1cc(OC)nc(N2CCC(C=O)CC2)n1
InChIInChI=1S/C12H17N3O3/c1-17-10-7-11(18-2)14-12(13-10)15-5-3-9(8-16)4-6-15/h7-9H,3-6H2,1-2H3
InChIKeyRPAVJIAZZDHYEV-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

2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
CID 113293068
1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 115355317
(3R)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 136582876
2-(3-bromopyrrolidin-1-yl)-4,6-dimethoxypyrimidine
CID 115355746
1-(4,6-dimethoxypyrimidin-2-yl)-N-ethylpiperidin-4-amine
CID 115354664
1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 115354736
N-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]-N-methylcyclopropanesulfonamide
CID 163349547
1-(4,6-dimethoxypyrimidin-2-yl)piperidine-2-carbaldehyde
CID 113293059
1-[1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627918
N-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropanesulfonamide
CID 146074487
1-(4,6-dimethoxypyrimidin-2-yl)-3-methylpiperidin-4-amine
CID 113293006
3-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]oxypropan-1-amine
CID 115355389

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde (CID 115355577) is 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde is COc1cc(OC)nc(N2CCC(C=O)CC2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde?
The InChIKey is RPAVJIAZZDHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-10-7-11(18-2)14-12(13-10)15-5-3-9(8-16)4-6-15/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde?
1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-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-4-carbaldehyde is sourced from PubChem (CID 115355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).