5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione

C16H17N3O3 — CID 1400820

IUPAC5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/C1CC1
InChIInChI=1S/C16H17N3O3/c20-14-13(10-17-12-6-7-12)15(21)19(16(22)18-14)9-8-11-4-2-1-3-5-11/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+
InChIKeyBZFXKRLZEFLHCA-LICLKQGHSA-N
MW299.33 g/mol
LogP1.07
Rot. Bonds5

About 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione

5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 1400820) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID1400820
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/C1CC1
InChIInChI=1S/C16H17N3O3/c20-14-13(10-17-12-6-7-12)15(21)19(16(22)18-14)9-8-11-4-2-1-3-5-11/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+
InChIKeyBZFXKRLZEFLHCA-LICLKQGHSA-N
XLogP1.07
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-5-[1-(2-dimethylamino-ethylamino)-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 935858
5-(1-Phenethylamino-propylidene)-pyrimidine-2,4,6-trione
CID 1398862
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1419521
1-benzyl-5-({[2-(diethylamino)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839905
(5E)-1-cyclopropyl-5-{[(4-fluorobenzyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3546539
(5Z)-1-cyclopropyl-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3649150
5-[1-(1-Phenyl-ethylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 3733249
1,3-Dimethyl-5-(1-phenethylamino-ethylidene)-pyrimidine-2,4,6-trione
CID 3781895
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-2,6-dihydroxypyrimidin-4(5H)-one
CID 659681
1,3-Dimethyl-5-[1-(1-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione
CID 662766
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
(5E)-1-allyl-5-[1-(phenethylamino)ethylidene]barbituric acid
CID 1388988

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione (CID 1400820) is 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/C1CC1.
What is the InChIKey of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is BZFXKRLZEFLHCA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-14-13(10-17-12-6-7-12)15(21)19(16(22)18-14)9-8-11-4-2-1-3-5-11/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+.
What are the key properties of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 299.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1400820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).