4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde

C17H27N5O3 — CID 142331303

IUPAC4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCN1CCCC1CNc1cc(=O)n(CC2(O)CCN(C=O)CC2)cn1
InChIInChI=1S/C17H27N5O3/c1-20-6-2-3-14(20)10-18-15-9-16(24)22(12-19-15)11-17(25)4-7-21(13-23)8-5-17/h9,12-14,18,25H,2-8,10-11H2,1H3
InChIKeyQRIJITGKHUCTBG-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.27
Rot. Bonds6

About 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde

4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 142331303) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID142331303
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCN1CCCC1CNc1cc(=O)n(CC2(O)CCN(C=O)CC2)cn1
InChIInChI=1S/C17H27N5O3/c1-20-6-2-3-14(20)10-18-15-9-16(24)22(12-19-15)11-17(25)4-7-21(13-23)8-5-17/h9,12-14,18,25H,2-8,10-11H2,1H3
InChIKeyQRIJITGKHUCTBG-UHFFFAOYSA-N
XLogP-0.27
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
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-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde (CID 142331303) is 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde is CN1CCCC1CNc1cc(=O)n(CC2(O)CCN(C=O)CC2)cn1.
What is the InChIKey of 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is QRIJITGKHUCTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-20-6-2-3-14(20)10-18-15-9-16(24)22(12-19-15)11-17(25)4-7-21(13-23)8-5-17/h9,12-14,18,25H,2-8,10-11H2,1H3.
What are the key properties of 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde?
4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 349.44 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 142331303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).