propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate

C20H22N6O4 — CID 3732883

IUPACpropan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate
SMILESCC(C)OC(=O)CNc1ncnc(N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O4/c1-12(2)30-17(27)9-21-19-18(26(28)29)20(23-11-22-19)25-8-7-14-13-5-3-4-6-15(13)24-16(14)10-25/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyOTHUENLFXUYVBZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.79
Rot. Bonds6

About propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate

propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate (PubChem CID 3732883) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate
PubChem CID3732883
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Namepropan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate
SMILESCC(C)OC(=O)CNc1ncnc(N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O4/c1-12(2)30-17(27)9-21-19-18(26(28)29)20(23-11-22-19)25-8-7-14-13-5-3-4-6-15(13)24-16(14)10-25/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyOTHUENLFXUYVBZ-UHFFFAOYSA-N
XLogP2.79
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate?
The IUPAC name of 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) is propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate is CC(C)OC(=O)CNc1ncnc(N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate?
The InChIKey is OTHUENLFXUYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-12(2)30-17(27)9-21-19-18(26(28)29)20(23-11-22-19)25-8-7-14-13-5-3-4-6-15(13)24-16(14)10-25/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate?
propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate has a molecular weight of 410.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-nitro-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 3732883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).