9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole

C21H16N6O — CID 90676354

IUPAC9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole
SMILESCn1c2ccccc2c2cc(COc3nccc(-c4cncnc4)n3)cnc21
InChIInChI=1S/C21H16N6O/c1-27-19-5-3-2-4-16(19)17-8-14(9-25-20(17)27)12-28-21-24-7-6-18(26-21)15-10-22-13-23-11-15/h2-11,13H,12H2,1H3
InChIKeyOTBJGARTBYGMPV-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.55
Rot. Bonds4

About 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole

9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole (PubChem CID 90676354) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole
PubChem CID90676354
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole
SMILESCn1c2ccccc2c2cc(COc3nccc(-c4cncnc4)n3)cnc21
InChIInChI=1S/C21H16N6O/c1-27-19-5-3-2-4-16(19)17-8-14(9-25-20(17)27)12-28-21-24-7-6-18(26-21)15-10-22-13-23-11-15/h2-11,13H,12H2,1H3
InChIKeyOTBJGARTBYGMPV-UHFFFAOYSA-N
XLogP3.55
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole?
The IUPAC name of 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole (CID 90676354) is 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole is Cn1c2ccccc2c2cc(COc3nccc(-c4cncnc4)n3)cnc21.
What is the InChIKey of 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole?
The InChIKey is OTBJGARTBYGMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c1-27-19-5-3-2-4-16(19)17-8-14(9-25-20(17)27)12-28-21-24-7-6-18(26-21)15-10-22-13-23-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole?
9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole has a molecular weight of 368.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)oxymethyl]pyrido[2,3-b]indole is sourced from PubChem (CID 90676354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).