1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol

C19H21ClN4O — CID 67036408

IUPAC1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccncn3)c3ccc(Cl)cc23)C1
InChIInChI=1S/C19H21ClN4O/c1-19(25,18-5-7-21-12-22-18)11-24-16-4-3-13(20)9-15(16)14-6-8-23(2)10-17(14)24/h3-5,7,9,12,25H,6,8,10-11H2,1-2H3
InChIKeyQOOOXPQVSTWNIW-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.98
Rot. Bonds3

About 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol

1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol (PubChem CID 67036408) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol
PubChem CID67036408
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccncn3)c3ccc(Cl)cc23)C1
InChIInChI=1S/C19H21ClN4O/c1-19(25,18-5-7-21-12-22-18)11-24-16-4-3-13(20)9-15(16)14-6-8-23(2)10-17(14)24/h3-5,7,9,12,25H,6,8,10-11H2,1-2H3
InChIKeyQOOOXPQVSTWNIW-UHFFFAOYSA-N
XLogP2.98
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol?
The IUPAC name of 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol (CID 67036408) is 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol.
What is the SMILES notation for 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol?
The canonical SMILES for 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol is CN1CCc2c(n(CC(C)(O)c3ccncn3)c3ccc(Cl)cc23)C1.
What is the InChIKey of 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol?
The InChIKey is QOOOXPQVSTWNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-19(25,18-5-7-21-12-22-18)11-24-16-4-3-13(20)9-15(16)14-6-8-23(2)10-17(14)24/h3-5,7,9,12,25H,6,8,10-11H2,1-2H3.
What are the key properties of 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol?
1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol has a molecular weight of 356.86 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyrimidin-4-ylpropan-2-ol is sourced from PubChem (CID 67036408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).