5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide

C30H37N3O5 — CID 136509394

IUPAC5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C2COC2)nc(CC2(c3cccc4ccccc34)CCCC2)[nH]c1=O
InChIInChI=1S/C30H37N3O5/c1-2-3-17-38-27-26(29(36)33(15-16-34)22-19-37-20-22)31-25(32-28(27)35)18-30(13-6-7-14-30)24-12-8-10-21-9-4-5-11-23(21)24/h4-5,8-12,22,34H,2-3,6-7,13-20H2,1H3,(H,31,32,35)
InChIKeyAIISDCBIGWYNLN-UHFFFAOYSA-N
MW519.64 g/mol
LogP3.99
Rot. Bonds11

About 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide

5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136509394) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136509394
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C2COC2)nc(CC2(c3cccc4ccccc34)CCCC2)[nH]c1=O
InChIInChI=1S/C30H37N3O5/c1-2-3-17-38-27-26(29(36)33(15-16-34)22-19-37-20-22)31-25(32-28(27)35)18-30(13-6-7-14-30)24-12-8-10-21-9-4-5-11-23(21)24/h4-5,8-12,22,34H,2-3,6-7,13-20H2,1H3,(H,31,32,35)
InChIKeyAIISDCBIGWYNLN-UHFFFAOYSA-N
XLogP3.99
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136509394) is 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCO)C2COC2)nc(CC2(c3cccc4ccccc34)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is AIISDCBIGWYNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-2-3-17-38-27-26(29(36)33(15-16-34)22-19-37-20-22)31-25(32-28(27)35)18-30(13-6-7-14-30)24-12-8-10-21-9-4-5-11-23(21)24/h4-5,8-12,22,34H,2-3,6-7,13-20H2,1H3,(H,31,32,35).
What are the key properties of 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 519.64 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).