2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine

C18H20ClN5 — CID 56712173

IUPAC2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
SMILESCc1nc(CCN)cc(N2CCc3[nH]c4c(Cl)cccc4c3C2)n1
InChIInChI=1S/C18H20ClN5/c1-11-21-12(5-7-20)9-17(22-11)24-8-6-16-14(10-24)13-3-2-4-15(19)18(13)23-16/h2-4,9,23H,5-8,10,20H2,1H3
InChIKeyFNGCXBPEQXHBHQ-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.98
Rot. Bonds3

About 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine

2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine (PubChem CID 56712173) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
PubChem CID56712173
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
SMILESCc1nc(CCN)cc(N2CCc3[nH]c4c(Cl)cccc4c3C2)n1
InChIInChI=1S/C18H20ClN5/c1-11-21-12(5-7-20)9-17(22-11)24-8-6-16-14(10-24)13-3-2-4-15(19)18(13)23-16/h2-4,9,23H,5-8,10,20H2,1H3
InChIKeyFNGCXBPEQXHBHQ-UHFFFAOYSA-N
XLogP2.98
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine
CID 56702975
4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole
CID 70784040
6-chloro-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335339
2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine
CID 56711975
N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine
CID 166597101
6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 70739065
2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 56711438
6-methyl-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821096
5-(6-ethyl-2-methylpyrimidin-4-yl)-2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 72937037
2-(8-chloro-4-methylquinolin-2-yl)ethanamine
CID 82575547
8-chloro-2,3,4,9-tetrahydro-1H-carbazole
CID 14415821
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone
CID 70781886

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine?
The IUPAC name of 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine (CID 56712173) is 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine.
What is the SMILES notation for 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine?
The canonical SMILES for 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine is Cc1nc(CCN)cc(N2CCc3[nH]c4c(Cl)cccc4c3C2)n1.
What is the InChIKey of 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine?
The InChIKey is FNGCXBPEQXHBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-11-21-12(5-7-20)9-17(22-11)24-8-6-16-14(10-24)13-3-2-4-15(19)18(13)23-16/h2-4,9,23H,5-8,10,20H2,1H3.
What are the key properties of 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine?
2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine has a molecular weight of 341.85 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine is sourced from PubChem (CID 56712173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).