3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide

C24H23N5O4 — CID 90039428

IUPAC3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide
SMILESNC(=O)c1ccc(OCCCO)c(Nc2nccc(Oc3ccc(N)c4ccccc34)n2)c1
InChIInChI=1S/C24H23N5O4/c25-18-7-9-20(17-5-2-1-4-16(17)18)33-22-10-11-27-24(29-22)28-19-14-15(23(26)31)6-8-21(19)32-13-3-12-30/h1-2,4-11,14,30H,3,12-13,25H2,(H2,26,31)(H,27,28,29)
InChIKeyLEGVRCRSFLTQRH-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.61
Rot. Bonds9

About 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide

3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide (PubChem CID 90039428) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide.

Molecular Properties

Compound Name3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide
PubChem CID90039428
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide
SMILESNC(=O)c1ccc(OCCCO)c(Nc2nccc(Oc3ccc(N)c4ccccc34)n2)c1
InChIInChI=1S/C24H23N5O4/c25-18-7-9-20(17-5-2-1-4-16(17)18)33-22-10-11-27-24(29-22)28-19-14-15(23(26)31)6-8-21(19)32-13-3-12-30/h1-2,4-11,14,30H,3,12-13,25H2,(H2,26,31)(H,27,28,29)
InChIKeyLEGVRCRSFLTQRH-UHFFFAOYSA-N
XLogP3.61
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide?
The IUPAC name of 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide (CID 90039428) is 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide.
What is the SMILES notation for 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide?
The canonical SMILES for 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide is NC(=O)c1ccc(OCCCO)c(Nc2nccc(Oc3ccc(N)c4ccccc34)n2)c1.
What is the InChIKey of 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide?
The InChIKey is LEGVRCRSFLTQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c25-18-7-9-20(17-5-2-1-4-16(17)18)33-22-10-11-27-24(29-22)28-19-14-15(23(26)31)6-8-21(19)32-13-3-12-30/h1-2,4-11,14,30H,3,12-13,25H2,(H2,26,31)(H,27,28,29).
What are the key properties of 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide?
3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide has a molecular weight of 445.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-4-(3-hydroxypropoxy)benzamide is sourced from PubChem (CID 90039428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).