2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal

C15H20N2O — CID 142707246

IUPAC2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal
SMILESCC(C)(C=O)C1=CCN(Cc2ccccc2)CN1
InChIInChI=1S/C15H20N2O/c1-15(2,11-18)14-8-9-17(12-16-14)10-13-6-4-3-5-7-13/h3-8,11,16H,9-10,12H2,1-2H3
InChIKeyIPNKPKIOVDKMAI-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.16
Rot. Bonds4

About 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal

2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal (PubChem CID 142707246) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal
PubChem CID142707246
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal
SMILESCC(C)(C=O)C1=CCN(Cc2ccccc2)CN1
InChIInChI=1S/C15H20N2O/c1-15(2,11-18)14-8-9-17(12-16-14)10-13-6-4-3-5-7-13/h3-8,11,16H,9-10,12H2,1-2H3
InChIKeyIPNKPKIOVDKMAI-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67702530
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1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-tert-butylpiperazine
CID 3591937
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
3-(1-benzylazetidin-3-yl)propanal
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(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992
4-benzyl-1-ethylpiperazine-2-carbaldehyde
CID 174607288
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal?
The IUPAC name of 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal (CID 142707246) is 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal.
What is the SMILES notation for 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal?
The canonical SMILES for 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal is CC(C)(C=O)C1=CCN(Cc2ccccc2)CN1.
What is the InChIKey of 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal?
The InChIKey is IPNKPKIOVDKMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2,11-18)14-8-9-17(12-16-14)10-13-6-4-3-5-7-13/h3-8,11,16H,9-10,12H2,1-2H3.
What are the key properties of 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal?
2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal has a molecular weight of 244.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal is sourced from PubChem (CID 142707246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).