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

C27H28N4O3 — CID 22106058

IUPAC1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea
SMILESCCCCNC(=O)Nc1c(-c2cccc(OCc3ccccc3)c2)c2cccnc2n(C)c1=O
InChIInChI=1S/C27H28N4O3/c1-3-4-15-29-27(33)30-24-23(22-14-9-16-28-25(22)31(2)26(24)32)20-12-8-13-21(17-20)34-18-19-10-6-5-7-11-19/h5-14,16-17H,3-4,15,18H2,1-2H3,(H2,29,30,33)
InChIKeyXKHQMFBMVRXBLO-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.10
Rot. Bonds8

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

1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea (PubChem CID 22106058) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea
PubChem CID22106058
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea
SMILESCCCCNC(=O)Nc1c(-c2cccc(OCc3ccccc3)c2)c2cccnc2n(C)c1=O
InChIInChI=1S/C27H28N4O3/c1-3-4-15-29-27(33)30-24-23(22-14-9-16-28-25(22)31(2)26(24)32)20-12-8-13-21(17-20)34-18-19-10-6-5-7-11-19/h5-14,16-17H,3-4,15,18H2,1-2H3,(H2,29,30,33)
InChIKeyXKHQMFBMVRXBLO-UHFFFAOYSA-N
XLogP5.10
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.10
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-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea (CID 22106058) is 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea is CCCCNC(=O)Nc1c(-c2cccc(OCc3ccccc3)c2)c2cccnc2n(C)c1=O.
What is the InChIKey of 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea?
The InChIKey is XKHQMFBMVRXBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-4-15-29-27(33)30-24-23(22-14-9-16-28-25(22)31(2)26(24)32)20-12-8-13-21(17-20)34-18-19-10-6-5-7-11-19/h5-14,16-17H,3-4,15,18H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea?
1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea has a molecular weight of 456.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22106058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).