1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H18N4 — CID 91365347

IUPAC1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)cc1
InChIInChI=1S/C21H18N4/c1-2-7-15(8-3-1)20-19-17(16-9-4-5-10-18(16)24-19)11-14-25(20)21-22-12-6-13-23-21/h1-10,12-13,20,24H,11,14H2
InChIKeyXEVSDUWHSBXHND-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.11
Rot. Bonds2

About 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 91365347) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID91365347
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)cc1
InChIInChI=1S/C21H18N4/c1-2-7-15(8-3-1)20-19-17(16-9-4-5-10-18(16)24-19)11-14-25(20)21-22-12-6-13-23-21/h1-10,12-13,20,24H,11,14H2
InChIKeyXEVSDUWHSBXHND-UHFFFAOYSA-N
XLogP4.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492965
1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492989
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492953
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151
2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11259399
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12993019
1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492994
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 91365347) is 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)cc1.
What is the InChIKey of 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is XEVSDUWHSBXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c1-2-7-15(8-3-1)20-19-17(16-9-4-5-10-18(16)24-19)11-14-25(20)21-22-12-6-13-23-21/h1-10,12-13,20,24H,11,14H2.
What are the key properties of 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 326.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 91365347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).