4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide

C19H24N6O4 — CID 67210289

IUPAC4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(N3CCCCC3CCCO)n2)cc1
InChIInChI=1S/C19H24N6O4/c20-17(27)13-6-8-14(9-7-13)22-19-21-12-16(25(28)29)18(23-19)24-10-2-1-4-15(24)5-3-11-26/h6-9,12,15,26H,1-5,10-11H2,(H2,20,27)(H,21,22,23)
InChIKeyFWNITTOZSOQMJI-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.36
Rot. Bonds8

About 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide

4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide (PubChem CID 67210289) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide
PubChem CID67210289
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(N3CCCCC3CCCO)n2)cc1
InChIInChI=1S/C19H24N6O4/c20-17(27)13-6-8-14(9-7-13)22-19-21-12-16(25(28)29)18(23-19)24-10-2-1-4-15(24)5-3-11-26/h6-9,12,15,26H,1-5,10-11H2,(H2,20,27)(H,21,22,23)
InChIKeyFWNITTOZSOQMJI-UHFFFAOYSA-N
XLogP2.36
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide (CID 67210289) is 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(N3CCCCC3CCCO)n2)cc1.
What is the InChIKey of 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide?
The InChIKey is FWNITTOZSOQMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c20-17(27)13-6-8-14(9-7-13)22-19-21-12-16(25(28)29)18(23-19)24-10-2-1-4-15(24)5-3-11-26/h6-9,12,15,26H,1-5,10-11H2,(H2,20,27)(H,21,22,23).
What are the key properties of 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide?
4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide has a molecular weight of 400.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67210289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).