4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde

C17H27N5O3 — CID 134451296

IUPAC4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
SMILESCN(C)C1CCN(c2cc(=O)n(CC3(O)CCN(C=O)CC3)cn2)C1
InChIInChI=1S/C17H27N5O3/c1-19(2)14-3-6-21(10-14)15-9-16(24)22(12-18-15)11-17(25)4-7-20(13-23)8-5-17/h9,12-14,25H,3-8,10-11H2,1-2H3
InChIKeyXZQXVJLUMFYWIG-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.63
Rot. Bonds5

About 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde

4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde (PubChem CID 134451296) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
PubChem CID134451296
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
SMILESCN(C)C1CCN(c2cc(=O)n(CC3(O)CCN(C=O)CC3)cn2)C1
InChIInChI=1S/C17H27N5O3/c1-19(2)14-3-6-21(10-14)15-9-16(24)22(12-18-15)11-17(25)4-7-20(13-23)8-5-17/h9,12-14,25H,3-8,10-11H2,1-2H3
InChIKeyXZQXVJLUMFYWIG-UHFFFAOYSA-N
XLogP-0.63
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
The IUPAC name of 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde (CID 134451296) is 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
The canonical SMILES for 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde is CN(C)C1CCN(c2cc(=O)n(CC3(O)CCN(C=O)CC3)cn2)C1.
What is the InChIKey of 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
The InChIKey is XZQXVJLUMFYWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-19(2)14-3-6-21(10-14)15-9-16(24)22(12-18-15)11-17(25)4-7-20(13-23)8-5-17/h9,12-14,25H,3-8,10-11H2,1-2H3.
What are the key properties of 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde has a molecular weight of 349.44 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde is sourced from PubChem (CID 134451296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).