4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C15H15N3O3 — CID 142941439

IUPAC4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCOC1=CCC=C(c2nc[nH]c(=O)c2C#N)C=C1O
InChIInChI=1S/C15H15N3O3/c1-2-6-21-13-5-3-4-10(7-12(13)19)14-11(8-16)15(20)18-9-17-14/h4-5,7,9,19H,2-3,6H2,1H3,(H,17,18,20)
InChIKeyHOEOLEPYMGBGKB-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.18
Rot. Bonds4

About 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 142941439) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID142941439
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCOC1=CCC=C(c2nc[nH]c(=O)c2C#N)C=C1O
InChIInChI=1S/C15H15N3O3/c1-2-6-21-13-5-3-4-10(7-12(13)19)14-11(8-16)15(20)18-9-17-14/h4-5,7,9,19H,2-3,6H2,1H3,(H,17,18,20)
InChIKeyHOEOLEPYMGBGKB-UHFFFAOYSA-N
XLogP2.18
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 142941439) is 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCOC1=CCC=C(c2nc[nH]c(=O)c2C#N)C=C1O.
What is the InChIKey of 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HOEOLEPYMGBGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-6-21-13-5-3-4-10(7-12(13)19)14-11(8-16)15(20)18-9-17-14/h4-5,7,9,19H,2-3,6H2,1H3,(H,17,18,20).
What are the key properties of 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 285.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 142941439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).