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

C30H35N5O2 — CID 67633210

IUPAC1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccnc2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C30H35N5O2/c1-6-7-14-35(26-17-21-10-9-13-32-28(21)34-29(26)36)30(37)33-27-24(19(2)3)15-23(16-25(27)20(4)5)22-11-8-12-31-18-22/h8-13,15-20H,6-7,14H2,1-5H3,(H,33,37)(H,32,34,36)
InChIKeyQLKDIGYLMHLREO-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.07
Rot. Bonds8

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

1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67633210) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67633210
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccnc2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C30H35N5O2/c1-6-7-14-35(26-17-21-10-9-13-32-28(21)34-29(26)36)30(37)33-27-24(19(2)3)15-23(16-25(27)20(4)5)22-11-8-12-31-18-22/h8-13,15-20H,6-7,14H2,1-5H3,(H,33,37)(H,32,34,36)
InChIKeyQLKDIGYLMHLREO-UHFFFAOYSA-N
XLogP7.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67633210) is 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccnc2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is QLKDIGYLMHLREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-6-7-14-35(26-17-21-10-9-13-32-28(21)34-29(26)36)30(37)33-27-24(19(2)3)15-23(16-25(27)20(4)5)22-11-8-12-31-18-22/h8-13,15-20H,6-7,14H2,1-5H3,(H,33,37)(H,32,34,36).
What are the key properties of 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 497.64 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2,6-di(propan-2-yl)-4-pyridin-3-ylphenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67633210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).