1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde

C10H12ClN3O2 — CID 137008223

IUPAC1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C10H12ClN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h5-7H,1-4H2,(H,12,13,16)
InChIKeyGAMJPKVVSYWDSS-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.84
Rot. Bonds2

About 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde (PubChem CID 137008223) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
PubChem CID137008223
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C10H12ClN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h5-7H,1-4H2,(H,12,13,16)
InChIKeyGAMJPKVVSYWDSS-UHFFFAOYSA-N
XLogP0.84
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbaldehyde
CID 136679116
4-[4-(aminomethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972891
4-(4-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973298
5-chloro-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977750
4-[4-(2-aminoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136978301
5-chloro-4-[4-(hydroxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136979559
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136989660
ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 137007507
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 137008216
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 137008221
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 137008222
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 137008224

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde (CID 137008223) is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde is O=CC1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The InChIKey is GAMJPKVVSYWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h5-7H,1-4H2,(H,12,13,16).
What are the key properties of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde has a molecular weight of 241.68 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 137008223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).