1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea

C25H33N5O4 — CID 5330158

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H33N5O4/c1-25(2,3)30-24(32)29-23-20(16-10-18(33-4)13-19(11-16)34-5)12-17-15-27-22(14-21(17)28-23)26-8-6-7-9-31/h10-15,31H,6-9H2,1-5H3,(H,26,27)(H2,28,29,30,32)
InChIKeyDEEQWPIMFASFIP-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.42
Rot. Bonds9

About 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330158) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea
PubChem CID5330158
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H33N5O4/c1-25(2,3)30-24(32)29-23-20(16-10-18(33-4)13-19(11-16)34-5)12-17-15-27-22(14-21(17)28-23)26-8-6-7-9-31/h10-15,31H,6-9H2,1-5H3,(H,26,27)(H2,28,29,30,32)
InChIKeyDEEQWPIMFASFIP-UHFFFAOYSA-N
XLogP4.42
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea (CID 5330158) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea?
The InChIKey is DEEQWPIMFASFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-25(2,3)30-24(32)29-23-20(16-10-18(33-4)13-19(11-16)34-5)12-17-15-27-22(14-21(17)28-23)26-8-6-7-9-31/h10-15,31H,6-9H2,1-5H3,(H,26,27)(H2,28,29,30,32).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea has a molecular weight of 467.57 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).