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

C21H24N4O3 — CID 53239375

IUPAC1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea
SMILESCOc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIInChI=1S/C21H24N4O3/c1-21(2,3)25-20(26)24-19-9-7-15-16(23-19)10-14(12-22-15)13-6-8-17(27-4)18(11-13)28-5/h6-12H,1-5H3,(H2,23,24,25,26)
InChIKeyOUBLXGAHJPBMHW-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.23
Rot. Bonds4

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

1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea (PubChem CID 53239375) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea
PubChem CID53239375
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea
SMILESCOc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIInChI=1S/C21H24N4O3/c1-21(2,3)25-20(26)24-19-9-7-15-16(23-19)10-14(12-22-15)13-6-8-17(27-4)18(11-13)28-5/h6-12H,1-5H3,(H2,23,24,25,26)
InChIKeyOUBLXGAHJPBMHW-UHFFFAOYSA-N
XLogP4.23
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea (CID 53239375) is 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea is COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC.
What is the InChIKey of 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea?
The InChIKey is OUBLXGAHJPBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2,3)25-20(26)24-19-9-7-15-16(23-19)10-14(12-22-15)13-6-8-17(27-4)18(11-13)28-5/h6-12H,1-5H3,(H2,23,24,25,26).
What are the key properties of 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea?
1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea has a molecular weight of 380.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[7-(3,4-dimethoxyphenyl)-1,5-naphthyridin-2-yl]urea is sourced from PubChem (CID 53239375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).