3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

C27H29N5O2 — CID 67631100

IUPAC3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCC(C)c1cc(-c2cccnc2)cc(C(C)C)c1NC(=O)N(C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C27H29N5O2/c1-16(2)21-12-20(19-9-6-10-28-15-19)13-22(17(3)4)24(21)30-27(34)32(5)23-14-18-8-7-11-29-25(18)31-26(23)33/h6-17H,1-5H3,(H,30,34)(H,29,31,33)
InChIKeyAJBOGHHLOJWPMV-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.90
Rot. Bonds5

About 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67631100) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67631100
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCC(C)c1cc(-c2cccnc2)cc(C(C)C)c1NC(=O)N(C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C27H29N5O2/c1-16(2)21-12-20(19-9-6-10-28-15-19)13-22(17(3)4)24(21)30-27(34)32(5)23-14-18-8-7-11-29-25(18)31-26(23)33/h6-17H,1-5H3,(H,30,34)(H,29,31,33)
InChIKeyAJBOGHHLOJWPMV-UHFFFAOYSA-N
XLogP5.90
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67631100) is 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CC(C)c1cc(-c2cccnc2)cc(C(C)C)c1NC(=O)N(C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is AJBOGHHLOJWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-16(2)21-12-20(19-9-6-10-28-15-19)13-22(17(3)4)24(21)30-27(34)32(5)23-14-18-8-7-11-29-25(18)31-26(23)33/h6-17H,1-5H3,(H,30,34)(H,29,31,33).
What are the key properties of 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 455.56 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-methyl-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67631100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).