5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine

C18H16N6O2 — CID 3778073

IUPAC5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine
SMILESC#CCNc1ncnc(N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O2/c1-2-8-19-17-16(24(25)26)18(21-11-20-17)23-9-7-13-12-5-3-4-6-14(12)22-15(13)10-23/h1,3-6,11,22H,7-10H2,(H,19,20,21)
InChIKeyFXVOLRIUGONJKH-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.47
Rot. Bonds4

About 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine

5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine (PubChem CID 3778073) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine
PubChem CID3778073
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine
SMILESC#CCNc1ncnc(N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O2/c1-2-8-19-17-16(24(25)26)18(21-11-20-17)23-9-7-13-12-5-3-4-6-14(12)22-15(13)10-23/h1,3-6,11,22H,7-10H2,(H,19,20,21)
InChIKeyFXVOLRIUGONJKH-UHFFFAOYSA-N
XLogP2.47
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine (CID 3778073) is 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine is C#CCNc1ncnc(N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine?
The InChIKey is FXVOLRIUGONJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-2-8-19-17-16(24(25)26)18(21-11-20-17)23-9-7-13-12-5-3-4-6-14(12)22-15(13)10-23/h1,3-6,11,22H,7-10H2,(H,19,20,21).
What are the key properties of 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine?
5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine has a molecular weight of 348.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-prop-2-ynyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 3778073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).