2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C18H18N6O2 — CID 3854937

IUPAC2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=[N+]([O-])c1c(N2CCC2)ncnc1N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H18N6O2/c25-24(26)16-17(22-7-3-8-22)19-11-20-18(16)23-9-6-13-12-4-1-2-5-14(12)21-15(13)10-23/h1-2,4-5,11,21H,3,6-10H2
InChIKeyOAJRCHNEKCPKHB-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.64
Rot. Bonds3

About 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 3854937) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID3854937
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=[N+]([O-])c1c(N2CCC2)ncnc1N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H18N6O2/c25-24(26)16-17(22-7-3-8-22)19-11-20-18(16)23-9-6-13-12-4-1-2-5-14(12)21-15(13)10-23/h1-2,4-5,11,21H,3,6-10H2
InChIKeyOAJRCHNEKCPKHB-UHFFFAOYSA-N
XLogP2.64
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine
CID 3778073
propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate
CID 3732883
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492986
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3807837
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 3854937) is 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=[N+]([O-])c1c(N2CCC2)ncnc1N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is OAJRCHNEKCPKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c25-24(26)16-17(22-7-3-8-22)19-11-20-18(16)23-9-6-13-12-4-1-2-5-14(12)21-15(13)10-23/h1-2,4-5,11,21H,3,6-10H2.
What are the key properties of 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 350.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3854937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).