2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

C14H13N3O — CID 145068716

IUPAC2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)CN(c1cncnc1)CC2
InChIInChI=1S/C14H13N3O/c18-9-11-1-2-12-3-4-17(8-13(12)5-11)14-6-15-10-16-7-14/h1-2,5-7,9-10H,3-4,8H2
InChIKeyZCAJCXKRAWUJNJ-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.85
Rot. Bonds2

About 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (PubChem CID 145068716) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
PubChem CID145068716
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)CN(c1cncnc1)CC2
InChIInChI=1S/C14H13N3O/c18-9-11-1-2-12-3-4-17(8-13(12)5-11)14-6-15-10-16-7-14/h1-2,5-7,9-10H,3-4,8H2
InChIKeyZCAJCXKRAWUJNJ-UHFFFAOYSA-N
XLogP1.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
CID 130319222
2-pyrimidin-5-yl-1,3-dihydroisoindol-5-amine
CID 107589531
1-pyrimidin-5-ylpiperidin-3-one
CID 83816697
tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-6-carbaldehyde
CID 101344698
4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde
CID 63153102
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
CID 145068688
2-ethyl-1,3-dihydroisoindole-5-carbaldehyde
CID 84717608
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 110454638
6-methoxy-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 175712154
2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 165406280

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The IUPAC name of 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (CID 145068716) is 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is O=Cc1ccc2c(c1)CN(c1cncnc1)CC2.
What is the InChIKey of 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The InChIKey is ZCAJCXKRAWUJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c18-9-11-1-2-12-3-4-17(8-13(12)5-11)14-6-15-10-16-7-14/h1-2,5-7,9-10H,3-4,8H2.
What are the key properties of 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde has a molecular weight of 239.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 145068716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).