[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine

C18H21N5O — CID 56702975

IUPAC[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine
SMILESCOc1ccc2[nH]c3c(c2c1)CN(c1cc(CN)nc(C)n1)CC3
InChIInChI=1S/C18H21N5O/c1-11-20-12(9-19)7-18(21-11)23-6-5-17-15(10-23)14-8-13(24-2)3-4-16(14)22-17/h3-4,7-8,22H,5-6,9-10,19H2,1-2H3
InChIKeyMCJQDQAOUYMVSI-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.30
Rot. Bonds3

About [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine

[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine (PubChem CID 56702975) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine
PubChem CID56702975
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine
SMILESCOc1ccc2[nH]c3c(c2c1)CN(c1cc(CN)nc(C)n1)CC3
InChIInChI=1S/C18H21N5O/c1-11-20-12(9-19)7-18(21-11)23-6-5-17-15(10-23)14-8-13(24-2)3-4-16(14)22-17/h3-4,7-8,22H,5-6,9-10,19H2,1-2H3
InChIKeyMCJQDQAOUYMVSI-UHFFFAOYSA-N
XLogP2.30
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-3-methyl-1,2-oxazole
CID 77080360
8-methoxy-2-(9-methylpurin-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 163307818
2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
CID 56712173
1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol
CID 135096444
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168957107
8-methoxy-2-(5-methylthiophen-2-yl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089370
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
5-[(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 25296773
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358

Frequently Asked Questions

What is the IUPAC name of [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine?
The IUPAC name of [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine (CID 56702975) is [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine.
What is the SMILES notation for [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine?
The canonical SMILES for [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine is COc1ccc2[nH]c3c(c2c1)CN(c1cc(CN)nc(C)n1)CC3.
What is the InChIKey of [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine?
The InChIKey is MCJQDQAOUYMVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-20-12(9-19)7-18(21-11)23-6-5-17-15(10-23)14-8-13(24-2)3-4-16(14)22-17/h3-4,7-8,22H,5-6,9-10,19H2,1-2H3.
What are the key properties of [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine?
[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine has a molecular weight of 323.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine is sourced from PubChem (CID 56702975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).