1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea

C21H24N4O3 — CID 22106230

IUPAC1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCCCCNC(=O)Nc1c(-c2cccc(OC)c2)c2cccnc2n(C)c1=O
InChIInChI=1S/C21H24N4O3/c1-4-5-11-23-21(27)24-18-17(14-8-6-9-15(13-14)28-3)16-10-7-12-22-19(16)25(2)20(18)26/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24,27)
InChIKeyPEEJJFCXEDTAQK-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.53
Rot. Bonds6

About 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea

1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 22106230) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
PubChem CID22106230
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCCCCNC(=O)Nc1c(-c2cccc(OC)c2)c2cccnc2n(C)c1=O
InChIInChI=1S/C21H24N4O3/c1-4-5-11-23-21(27)24-18-17(14-8-6-9-15(13-14)28-3)16-10-7-12-22-19(16)25(2)20(18)26/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24,27)
InChIKeyPEEJJFCXEDTAQK-UHFFFAOYSA-N
XLogP3.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea (CID 22106230) is 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea is CCCCNC(=O)Nc1c(-c2cccc(OC)c2)c2cccnc2n(C)c1=O.
What is the InChIKey of 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
The InChIKey is PEEJJFCXEDTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-5-11-23-21(27)24-18-17(14-8-6-9-15(13-14)28-3)16-10-7-12-22-19(16)25(2)20(18)26/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea?
1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 380.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22106230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).